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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Related Compounds

6-(3,5-difluorophenyl)-5-phenylbenzo[d][1,3]benzodiazepine
CID 177308194
6-(3,5-dichlorophenyl)-5-phenylbenzo[d][1,3]benzodiazepine
CID 177308196
21-methyl-22-(2-methylphenyl)-18-phenyl-22-aza-20-azoniaheptacyclo[18.12.1.02,7.08,13.014,19.023,28.029,33]tritriaconta-1(33),2,4,6,8,10,12,14,16,18,20,23,25,27,29,31-hexadecaene
CID 170930570
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-phenylimidazol-4-one
CID 26476887
5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine
CID 171747038
10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
CID 168759683
5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine
CID 153276256
1-methyl-2,5-diphenyl-1,3,4-benzotriazepine
CID 7289666
10-methyl-6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepine
CID 135666732
1,1'-biphenyl;1,2-dimethyl-3-phenylbenzene
CID 173440409
1,2-dimethyl-3-phenylbenzene;ethane
CID 90738674
4-(2-phenylphenyl)-1,2,4-triazole-3,5-dione
CID 125269943

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).