9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile

C38H21N3S — CID 126761669

IUPAC9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccc4sc5ccccc5c4c3)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C38H21N3S/c39-22-24-12-14-36-33(18-24)31-8-1-3-10-35(31)41(36)30-17-25(23-40)16-29(20-30)27-7-5-6-26(19-27)28-13-15-38-34(21-28)32-9-2-4-11-37(32)42-38/h1-21H
InChIKeyKWXDXNAQHFNDRK-UHFFFAOYSA-N
MW551.67 g/mol
LogP10.23
Rot. Bonds3

About 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile

9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 126761669) has the molecular formula C38H21N3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
PubChem CID126761669
Molecular FormulaC38H21N3S
Molecular Weight551.67 g/mol
Exact Mass551.15
IUPAC Name9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccc4sc5ccccc5c4c3)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C38H21N3S/c39-22-24-12-14-36-33(18-24)31-8-1-3-10-35(31)41(36)30-17-25(23-40)16-29(20-30)27-7-5-6-26(19-27)28-13-15-38-34(21-28)32-9-2-4-11-37(32)42-38/h1-21H
InChIKeyKWXDXNAQHFNDRK-UHFFFAOYSA-N
XLogP10.23
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-carbazol-9-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 126610460
3-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576049
9-[3-cyano-5-[4-(3-phenylphenyl)dibenzothiophen-2-yl]phenyl]carbazole-3,6-dicarbonitrile
CID 126761763
9-[3-[3-(3-cyanophenyl)phenyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126610493
9-[3-cyano-5-(3-phenylphenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 126761640
3-carbazol-9-yl-5-[3-[3-(3-cyanophenyl)phenyl]phenyl]benzonitrile
CID 126761593
3-[3-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-9-[3-[3-(3-dibenzothiophen-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
CID 163777436
3-[3-carbazol-9-yl-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 122472183
3-dibenzothiophen-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-[4-(4-phenylphenyl)phenyl]carbazole;3-dibenzothiophen-2-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158633685
4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile (CID 126761669) is 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile is N#Cc1cc(-c2cccc(-c3ccc4sc5ccccc5c4c3)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile?
The InChIKey is KWXDXNAQHFNDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3S/c39-22-24-12-14-36-33(18-24)31-8-1-3-10-35(31)41(36)30-17-25(23-40)16-29(20-30)27-7-5-6-26(19-27)28-13-15-38-34(21-28)32-9-2-4-11-37(32)42-38/h1-21H.
What are the key properties of 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile?
9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 551.67 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-cyano-5-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 126761669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).