20830-63-1

Basic information

• Product Name: heptacyclo[8.6.6.6~2,9~.0~3,8~.0~11,16~.0~17,22~.0~23,28~]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarbaldehyde (non-preferred name)
• CAS NO: 20830-63-1
• Molecular Formula: C₃₀H₂₀O₂
• Molecular Weight: 412.4786
• Mol File: 20830-63-1.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 478.1°C at 760 mmHg
• Flash Point: 177.4°C
• Density: 1.389g/cm³
• Vapor Pressure: 2.66E-09mmHg at 25°C
• Refractive Index: 1.791
• CAS DataBase Reference: heptacyclo[8.6.6.6~2,9~.0~3,8~.0~11,16~.0~17,22~.0~23,28~]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarbaldehyde (non-preferred name)(CAS DataBase Reference)
• NIST Chemistry Reference: heptacyclo[8.6.6.6~2,9~.0~3,8~.0~11,16~.0~17,22~.0~23,28~]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarbaldehyde (non-preferred name)(20830-63-1)
• EPA Substance Registry System: heptacyclo[8.6.6.6~2,9~.0~3,8~.0~11,16~.0~17,22~.0~23,28~]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarbaldehyde (non-preferred name)(20830-63-1)

Safety Data

• Hazardous Substances Data: 20830-63-1(Hazardous Substances Data)

Usage

General Description

Heptacyclo[8.6.6.6~2,9~.0~3,8~.0~11,16~.0~17,22~.0~23,28~]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarbaldehyde, also known by its non-preferred name, is a complex chemical compound with a highly intricate molecular structure. It consists of a large cyclic backbone with multiple aromatic rings and aldehyde functional groups, making it a potentially important molecule for various chemical applications. The compound's unique arrangement of carbon atoms gives it a complex and asymmetrical shape, which could potentially influence its reactivity and chemical properties. Due to its highly specialized structure, this compound may have potential applications in organic chemistry, materials science, or pharmaceutical research.

Upstream product

• 120-12-7 anthracene 
• 642-31-9 9-anthracene aldehyde 

Downstream Products

• 642-31-9 9-anthracene aldehyde 
• 71-43-2 benzene 

Relevant articles and documents

The [4 + 4] thermocyclization of 9-anthraldehyde: synthesis, crystal structure, experimental and theoretical UV spectra, natural bonding orbital analysis and prediction of third-order nonlinear optical properties

The dimer of 9-anthraldehyde, namely heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-1,9-carbaldehyde, C30H20O2, has been synthesized by refluxing an ethanol solution in the presence of M(ClO4)2 and 1,3-diaminopropan-2-ol (M = Co2+ or Cu2+). Its structure has been determined by single-crystal X-ray diffraction, showing it to be a new polymorph, referred to as polymorph II, in the monoclinic space group P21/n. It is compared with the previously reported triclinic modification [Ehrenberg (1968). Acta Cryst. B24, 1123–1125], which is referred to as polymorph I. The asymmetric unit of polymorph II contains two half molecules located on crystallographic centres, while the asymmetric unit of polymorph I includes one half molecule, also located on a crystallographic centre. Time-dependent density functional theory (TD-DFT) at the RB3LYP level using the 6-31G(d,p) basis set was applied. The predicted electronic absorption spectrum is in good agreement with the experimental one. The analysis of the calculated electronic absorption spectrum of polymorph II was carried out in order to assign the observed electronic transitions and to determine their character. A natural bonding orbital (NBO) analysis was executed at the same level to evaluate charge-transfer, intramolecular hydrogen-bonding interactions and hyperconjugative interactions. The third-order nonlinear optical (NLO) properties of the compound were appraised by the ZINDO/sum-over-states method in both static and dynamic states. The orientationally averaged (isotropic) value of γ for the compound is greater than the corresponding value of 4-nitroaniline (pNA).

High conversion and selectivity of photodimerization under air conditions by supramolecular oxidation restraint within a metallocage-like nanoreactor

The well-designed metal-organic cage Ce-BHP, with a size-suitable cavity, functional interaction sites and a flexible backbone, could encapsulate 9-anthraldehyde molecules and act as a nanoreactor via supramolecular behavior, avoiding the undesired oxidation forming 9,10-anthraquinone, and also as an efficient catalyst to successfully achieve high conversion of single photodimers under air conditions. This journal is