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

C43H28N4S — CID 121441442

IUPAC9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc1-2
InChIInChI=1S/C43H28N4S/c44-23-28-9-14-43-41(17-28)39-7-1-2-8-42(39)47(43)37-12-13-38-36(21-37)27-48-26-32-11-10-29(22-40(32)38)33-18-34(30-5-3-15-45-24-30)20-35(19-33)31-6-4-16-46-25-31/h1-22,24-25H,26-27H2
InChIKeyRZUPTZAVSXPNPX-UHFFFAOYSA-N
MW632.79 g/mol
LogP10.86
Rot. Bonds4

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

9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile (PubChem CID 121441442) has the molecular formula C43H28N4S and a molecular weight of 632.79 g/mol. Its IUPAC name is 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile
PubChem CID121441442
Molecular FormulaC43H28N4S
Molecular Weight632.79 g/mol
Exact Mass632.20
IUPAC Name9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc1-2
InChIInChI=1S/C43H28N4S/c44-23-28-9-14-43-41(17-28)39-7-1-2-8-42(39)47(43)37-12-13-38-36(21-37)27-48-26-32-11-10-29(22-40(32)38)33-18-34(30-5-3-15-45-24-30)20-35(19-33)31-6-4-16-46-25-31/h1-22,24-25H,26-27H2
InChIKeyRZUPTZAVSXPNPX-UHFFFAOYSA-N
XLogP10.86
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile
CID 121443179
9-[10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
CID 121443107
9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)carbazole-3-carbonitrile
CID 121443034
5-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridin-3-ylphenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138578896
9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole
CID 121441466
4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine
CID 158170779
9-[6-(3,6-dicyanocarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole-3,6-dicarbonitrile
CID 89064655
9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole
CID 140727920
9-phenyl-6-(7-phenylpyren-2-yl)carbazole-3-carbonitrile;9-phenyl-6-(7-pyridin-3-ylpyren-2-yl)carbazole-3-carbonitrile
CID 157324768
9-[3-cyano-5-(3-pyrido[3,4-b]indol-9-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 139574980
3-carbazol-9-yl-9-(3-pyridin-3-ylphenyl)carbazole
CID 126749641
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-pyridin-3-ylphenyl]carbazole-3-carbonitrile
CID 137388859

Frequently Asked Questions

What is the IUPAC name of 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile (CID 121441442) is 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc1-2.
What is the InChIKey of 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile?
The InChIKey is RZUPTZAVSXPNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4S/c44-23-28-9-14-43-41(17-28)39-7-1-2-8-42(39)47(43)37-12-13-38-36(21-37)27-48-26-32-11-10-29(22-40(32)38)33-18-34(30-5-3-15-45-24-30)20-35(19-33)31-6-4-16-46-25-31/h1-22,24-25H,26-27H2.
What are the key properties of 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile?
9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile has a molecular weight of 632.79 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 121441442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).