54196-21-3

Basic information

• Product Name: 12a,14a-dimethyl-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,11,12,12a,12b,13,14,14a-dodecahydroindeno[5,4-a]tetrazolo[1,5-c][3]benzazepin-10(8H)-one
• CAS NO: 54196-21-3
• Molecular Formula: C₂₇H₄₂N₄O
• Molecular Weight: 438.6486
• Mol File: 54196-21-3.mol
• Article Data: 0

Chemical Properties

• Boiling Point: 598.7°C at 760 mmHg
• Flash Point: 315.9°C
• Density: 1.24g/cm³
• Vapor Pressure: 2.7E-14mmHg at 25°C
• Refractive Index: 1.647
• CAS DataBase Reference: 12a,14a-dimethyl-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,11,12,12a,12b,13,14,14a-dodecahydroindeno[5,4-a]tetrazolo[1,5-c][3]benzazepin-10(8H)-one(CAS DataBase Reference)
• NIST Chemistry Reference: 12a,14a-dimethyl-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,11,12,12a,12b,13,14,14a-dodecahydroindeno[5,4-a]tetrazolo[1,5-c][3]benzazepin-10(8H)-one(54196-21-3)
• EPA Substance Registry System: 12a,14a-dimethyl-1-(6-methylheptan-2-yl)-1,2,3,3a,3b,11,12,12a,12b,13,14,14a-dodecahydroindeno[5,4-a]tetrazolo[1,5-c][3]benzazepin-10(8H)-one(54196-21-3)

Safety Data

• Hazardous Substances Data: 54196-21-3(Hazardous Substances Data)

Usage

Molecular structure

The compound has a complex molecular structure with several fused rings, including a tetrazole ring and a benzazepine skeleton.

Dodecahydroindeno derivative

It is a derivative of the dodecahydroindeno class of compounds.

Tetrazolo ring

The compound contains a tetrazolo ring, which is a five-membered ring with four nitrogen atoms and one carbon atom.

Benzazepine skeleton

The compound has a benzazepine skeleton, which is a fused ring system consisting of a benzene ring and a piperazine ring.

Methyl groups

The compound contains two methyl groups at positions 12a and 14a.

6-methylheptan-2-yl substituent

The compound has a 6-methylheptan-2-yl substituent at position 1, which is a branched alkyl chain with a total of eight carbon atoms.

Hydrogenation

The compound is fully hydrogenated, as indicated by the "dodecahydro" prefix in its name.

Stereochemistry

The compound has several stereocenters, including the 3a, 12a, and 14a positions, which can lead to the existence of different stereoisomers.

Potential applications

Due to its complex structure, the compound may have potential applications in various areas of research and development, such as pharmaceuticals, materials science, or chemical synthesis.

Solubility

The compound's solubility properties are not explicitly mentioned, but it is likely to be insoluble in water due to its nonpolar nature and may be more soluble in organic solvents.

Synthesis

The synthesis of such a complex compound would likely involve multiple steps and the use of various reagents and reaction conditions to form the desired molecular structure.
Please note that this list is based on the information provided and general knowledge of chemical properties. Further experimental data and analysis would be required to fully characterize the compound's properties and behavior.