5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile

C43H28N6 — CID 71158640

IUPAC5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)N=C(c2ccc(-n3c4ccccc4c4ccccc43)cc2)CC(c2ccc(N3c4ccccc4C4C=CC=CC43)cc2)=N1
InChIInChI=1S/C43H28N6/c44-26-38-39(27-45)47-37(29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49)25-36(46-38)28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48/h1-24,32,40H,25H2
InChIKeyVLPWKBXOYGRVGF-UHFFFAOYSA-N
MW628.74 g/mol
LogP9.45
Rot. Bonds4

About 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile

5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile (PubChem CID 71158640) has the molecular formula C43H28N6 and a molecular weight of 628.74 g/mol. Its IUPAC name is 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile
PubChem CID71158640
Molecular FormulaC43H28N6
Molecular Weight628.74 g/mol
Exact Mass628.24
IUPAC Name5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)N=C(c2ccc(-n3c4ccccc4c4ccccc43)cc2)CC(c2ccc(N3c4ccccc4C4C=CC=CC43)cc2)=N1
InChIInChI=1S/C43H28N6/c44-26-38-39(27-45)47-37(29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49)25-36(46-38)28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48/h1-24,32,40H,25H2
InChIKeyVLPWKBXOYGRVGF-UHFFFAOYSA-N
XLogP9.45
TPSA80.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-Butylcarbazole
CID 73872
9-(9H-Carbazol-9-ylmethyl)-9H-carbazole
CID 231656
3-(9H-carbazol-9-yl)propanenitrile
CID 219300
8-Cyclohexyl-2,4,5,6-tetrahydro-1H-pyrazino[3,2,1-jk]carbazole
CID 511501
9-Benzyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149420
9-Benzyl-15-(2-phenylethyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149422
1-(4-Fluoro-phenyl)-3-{4-[3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]oct-2-en-8-yl]-butyl}-1H-indole
CID 15205887
(9-Benzyl-2,3,4,9-tetrahydro-1H-carbazol-4-ylmethyl)-dimethyl-amine
CID 21514234
2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-carboline-9-yl)nonyl]-1,2,3,4-tetrahydro-beta-carboline
CID 46222450
2-methyl-5-[9-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186442
N-Benzylcarbazole
CID 146485
Carbazole, 9-(2-(1-methyl-2-piperidyl)ethyl)-
CID 43405

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile?
The IUPAC name of 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile (CID 71158640) is 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile.
What is the SMILES notation for 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile?
The canonical SMILES for 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile is N#CC1=C(C#N)N=C(c2ccc(-n3c4ccccc4c4ccccc43)cc2)CC(c2ccc(N3c4ccccc4C4C=CC=CC43)cc2)=N1.
What is the InChIKey of 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile?
The InChIKey is VLPWKBXOYGRVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N6/c44-26-38-39(27-45)47-37(29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49)25-36(46-38)28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48/h1-24,32,40H,25H2.
What are the key properties of 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile?
5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile has a molecular weight of 628.74 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-7-(4-carbazol-9-ylphenyl)-6H-1,4-diazepine-2,3-dicarbonitrile is sourced from PubChem (CID 71158640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).