5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine

C27H22N2 — CID 177308203

IUPAC5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine
SMILESCc1cccc(C)c1N1C(c2ccccc2)=Nc2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2/c1-19-11-10-12-20(2)26(19)29-25-18-9-7-16-23(25)22-15-6-8-17-24(22)28-27(29)21-13-4-3-5-14-21/h3-18H,1-2H3
InChIKeyAKBFHCINDFQMMO-UHFFFAOYSA-N
MW374.49 g/mol
LogP7.20
Rot. Bonds2

About 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine

5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine (PubChem CID 177308203) has the molecular formula C27H22N2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine
PubChem CID177308203
Molecular FormulaC27H22N2
Molecular Weight374.49 g/mol
Exact Mass374.18
IUPAC Name5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine
SMILESCc1cccc(C)c1N1C(c2ccccc2)=Nc2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2/c1-19-11-10-12-20(2)26(19)29-25-18-9-7-16-23(25)22-15-6-8-17-24(22)28-27(29)21-13-4-3-5-14-21/h3-18H,1-2H3
InChIKeyAKBFHCINDFQMMO-UHFFFAOYSA-N
XLogP7.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine (CID 177308203) is 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine is Cc1cccc(C)c1N1C(c2ccccc2)=Nc2ccccc2-c2ccccc21.
What is the InChIKey of 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine?
The InChIKey is AKBFHCINDFQMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2/c1-19-11-10-12-20(2)26(19)29-25-18-9-7-16-23(25)22-15-6-8-17-24(22)28-27(29)21-13-4-3-5-14-21/h3-18H,1-2H3.
What are the key properties of 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine?
5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine has a molecular weight of 374.49 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-6-phenylbenzo[d][1,3]benzodiazepine is sourced from PubChem (CID 177308203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).