2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine

C48H33Cl9N6 — CID 139206499

IUPAC2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine
SMILESClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/3C16H11Cl3N2/c3*17-16(18,19)15-10-14(11-6-2-1-3-7-11)20-12-8-4-5-9-13(12)21-15/h3*1-9H,10H2
InChIKeyBZYHQTQXCZTZRO-UHFFFAOYSA-N
MW1012.91 g/mol
LogP16.96
Rot. Bonds3

About 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine

2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine (PubChem CID 139206499) has the molecular formula C48H33Cl9N6 and a molecular weight of 1012.91 g/mol. Its IUPAC name is 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine
PubChem CID139206499
Molecular FormulaC48H33Cl9N6
Molecular Weight1012.91 g/mol
Exact Mass1008.00
IUPAC Name2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine
SMILESClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/3C16H11Cl3N2/c3*17-16(18,19)15-10-14(11-6-2-1-3-7-11)20-12-8-4-5-9-13(12)21-15/h3*1-9H,10H2
InChIKeyBZYHQTQXCZTZRO-UHFFFAOYSA-N
XLogP16.96
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.91
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4-(trifluoromethyl)-3H-1,5-benzodiazepine
CID 690692
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine
CID 15352261
benzene;ethane;2-phenyl-3H-indole
CID 91573421
2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid
CID 43834890
5-chloro-2-phenyl-3H-indole
CID 12835738
2,3-dimethyl-5,7-diphenyl-6H-1,4-diazepine
CID 71375212
ethane;2-[4-(3H-indol-2-yl)phenyl]-3H-indole
CID 91030329
2-phenyl-3H-indole-4-carboxylic acid
CID 59625772
6-tert-butyl-2-phenyl-3H-indole
CID 118318358
N-(4-chlorophenyl)-2-phenyl-3H-1,5-benzodiazepine-4-carboxamide
CID 12026804
4-methyl-2-phenyl-4-(trifluoromethyl)-3H-quinoline
CID 90978390
2,4,5-triphenyl-3H-pyrrole
CID 143156770

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The IUPAC name of 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine (CID 139206499) is 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The canonical SMILES for 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine is ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.ClC(Cl)(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.
What is the InChIKey of 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine?
The InChIKey is BZYHQTQXCZTZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H11Cl3N2/c3*17-16(18,19)15-10-14(11-6-2-1-3-7-11)20-12-8-4-5-9-13(12)21-15/h3*1-9H,10H2.
What are the key properties of 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine?
2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine has a molecular weight of 1012.91 g/mol, XLogP of 16.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 139206499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).