9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile

C40H21N5S — CID 167017577

IUPAC9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4nc5ccccc5s4)cc(-n4c5cc(C#N)ccc5c5ccc(C#N)cc54)c3)cc2)cc1
InChIInChI=1S/C40H21N5S/c41-22-25-5-9-28(10-6-25)29-11-13-30(14-12-29)31-19-32(40-44-36-3-1-2-4-39(36)46-40)21-33(20-31)45-37-17-26(23-42)7-15-34(37)35-16-8-27(24-43)18-38(35)45/h1-21H
InChIKeyIRLJCBWIBBXAGN-UHFFFAOYSA-N
MW603.71 g/mol
LogP10.01
Rot. Bonds4

About 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile

9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile (PubChem CID 167017577) has the molecular formula C40H21N5S and a molecular weight of 603.71 g/mol. Its IUPAC name is 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile.

Molecular Properties

Compound Name9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
PubChem CID167017577
Molecular FormulaC40H21N5S
Molecular Weight603.71 g/mol
Exact Mass603.15
IUPAC Name9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4nc5ccccc5s4)cc(-n4c5cc(C#N)ccc5c5ccc(C#N)cc54)c3)cc2)cc1
InChIInChI=1S/C40H21N5S/c41-22-25-5-9-28(10-6-25)29-11-13-30(14-12-29)31-19-32(40-44-36-3-1-2-4-39(36)46-40)21-33(20-31)45-37-17-26(23-42)7-15-34(37)35-16-8-27(24-43)18-38(35)45/h1-21H
InChIKeyIRLJCBWIBBXAGN-UHFFFAOYSA-N
XLogP10.01
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile
CID 167017377
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
4-[3-(4-cyanophenyl)-5-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 150999428
4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 167017437
4-(3-carbazol-9-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 126610460
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile
CID 139455128

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile?
The IUPAC name of 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile (CID 167017577) is 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile.
What is the SMILES notation for 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile?
The canonical SMILES for 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4nc5ccccc5s4)cc(-n4c5cc(C#N)ccc5c5ccc(C#N)cc54)c3)cc2)cc1.
What is the InChIKey of 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile?
The InChIKey is IRLJCBWIBBXAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N5S/c41-22-25-5-9-28(10-6-25)29-11-13-30(14-12-29)31-19-32(40-44-36-3-1-2-4-39(36)46-40)21-33(20-31)45-37-17-26(23-42)7-15-34(37)35-16-8-27(24-43)18-38(35)45/h1-21H.
What are the key properties of 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile?
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile has a molecular weight of 603.71 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile is sourced from PubChem (CID 167017577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).