9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile

C45H30N2S — CID 121443179

IUPAC9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc1CSC2
InChIInChI=1S/C45H30N2S/c46-27-30-15-20-45-43(21-30)41-13-7-8-14-44(41)47(45)39-18-16-34-28-48-29-38-22-33(17-19-40(38)42(34)26-39)37-24-35(31-9-3-1-4-10-31)23-36(25-37)32-11-5-2-6-12-32/h1-26H,28-29H2
InChIKeyGMPZHDQXWXIPPK-UHFFFAOYSA-N
MW630.82 g/mol
LogP12.07
Rot. Bonds4

About 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile

9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile (PubChem CID 121443179) has the molecular formula C45H30N2S and a molecular weight of 630.82 g/mol. Its IUPAC name is 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile
PubChem CID121443179
Molecular FormulaC45H30N2S
Molecular Weight630.82 g/mol
Exact Mass630.21
IUPAC Name9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc1CSC2
InChIInChI=1S/C45H30N2S/c46-27-30-15-20-45-43(21-30)41-13-7-8-14-44(41)47(45)39-18-16-34-28-48-29-38-22-33(17-19-40(38)42(34)26-39)37-24-35(31-9-3-1-4-10-31)23-36(25-37)32-11-5-2-6-12-32/h1-26H,28-29H2
InChIKeyGMPZHDQXWXIPPK-UHFFFAOYSA-N
XLogP12.07
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
CID 121443107
9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile
CID 121441442
9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole
CID 140727920
9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)carbazole-3-carbonitrile
CID 121443034
9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole
CID 121441466
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
9-(3-dibenzofuran-2-yl-6-phenyl-5,7-dihydrobenzo[d][2]benzazepin-10-yl)carbazole-3-carbonitrile
CID 121443276
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
9-[5-cyano-2-[3-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155079936
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
9-[3-[3-(3-cyanophenyl)phenyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126610493

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile (CID 121443179) is 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc1CSC2.
What is the InChIKey of 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile?
The InChIKey is GMPZHDQXWXIPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S/c46-27-30-15-20-45-43(21-30)41-13-7-8-14-44(41)47(45)39-18-16-34-28-48-29-38-22-33(17-19-40(38)42(34)26-39)37-24-35(31-9-3-1-4-10-31)23-36(25-37)32-11-5-2-6-12-32/h1-26H,28-29H2.
What are the key properties of 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile?
9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile has a molecular weight of 630.82 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 121443179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).