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5101-26-8

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Basic Information
CAS No.: 5101-26-8
Name: 1,1-Bipyrene
Article Data: 19
Molecular Structure:
Molecular Structure of 5101-26-8 (1,1-Bipyrene)
Formula: C32H18
Molecular Weight: 402.495
Synonyms: 3,3'-Bipyrene;3,3'-Bipyrenyl;3,3'-Dipyrenyl;NSC 106409;
Density: 1.342 g/cm3
Melting Point: 327-328 °C
Boiling Point: 619.797 °C at 760 mmHg
Flash Point: 327.259 °C
PSA: 0.00000
LogP: 9.14840
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Specification

The 1,1'-Bipyrene, with the CAS registry number 5101-26-8, is also known as 3,3'-Bipyrene. This chemical's molecular formula is C32H18 and molecular weight is 402.49. What's more, its systematic name is 1,1'-Bipyrene.

Physical properties of 1,1'-Bipyrene are: (1)ACD/LogP: 9.745 # of Rule of 5 Violations: 1; (2)ACD/LogD (pH 5.5): 9.75; (3)ACD/LogD (pH 7.4): 9.75; (4)ACD/BCF (pH 5.5): 1000000.00; (5)ACD/BCF (pH 7.4): 1000000.00; (6)ACD/KOC (pH 5.5): 4768099.00; (7)ACD/KOC (pH 7.4): 4768099.00; (8)#H bond acceptors: 0; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.935; (12)Molar Refractivity: 143.268 cm3; (13)Molar Volume: 299.807 cm3; (14)Polarizability: 56.796×10-24cm3; (15)Surface Tension: 69.4 dyne/cm; (16)Density: 1.342 g/cm3; (17)Flash Point: 327.259 °C; (18)Enthalpy of Vaporization: 88.501 kJ/mol; (19)Boiling Point: 619.797 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c8cc6ccc5ccc(c4c1c3c2c(cc1)cccc2ccc3cc4)c7c5c6c(cc7)c8
(2)Std. InChI: InChI=1S/C32H18/c1-3-19-7-9-23-11-15-25(27-17-13-21(5-1)29(19)31(23)27)26-16-12-24-10-8-20-4-2-6-22-14-18-28(26)32(24)30(20)22/h1-18H
(3)Std. InChIKey: HOMLMZXKKDLNSB-UHFFFAOYSA-N