4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile

C34H19N5S — CID 167017377

IUPAC4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile
SMILESN#CC1=CC(c2cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccc(C#N)cc43)c2)=CCC1C#N
InChIInChI=1S/C34H19N5S/c35-18-21-9-12-29-28-5-1-3-7-31(28)39(32(29)13-21)27-16-24(22-10-11-23(19-36)26(14-22)20-37)15-25(17-27)34-38-30-6-2-4-8-33(30)40-34/h1-10,12-17,23H,11H2
InChIKeyCFXAGNVTGLLHPX-UHFFFAOYSA-N
MW529.63 g/mol
LogP8.31
Rot. Bonds3

About 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile

4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile (PubChem CID 167017377) has the molecular formula C34H19N5S and a molecular weight of 529.63 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile
PubChem CID167017377
Molecular FormulaC34H19N5S
Molecular Weight529.63 g/mol
Exact Mass529.14
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile
SMILESN#CC1=CC(c2cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccc(C#N)cc43)c2)=CCC1C#N
InChIInChI=1S/C34H19N5S/c35-18-21-9-12-29-28-5-1-3-7-31(28)39(32(29)13-21)27-16-24(22-10-11-23(19-36)26(14-22)20-37)15-25(17-27)34-38-30-6-2-4-8-33(30)40-34/h1-10,12-17,23H,11H2
InChIKeyCFXAGNVTGLLHPX-UHFFFAOYSA-N
XLogP8.31
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 149057989
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
4-[3-(4-cyanophenyl)-5-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 150999428
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
4-(3-carbazol-9-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 126610460
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile
CID 151561920
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-carbazol-9-yl-5-[3-(4-carbazol-9-ylphenyl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile
CID 155085675

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile (CID 167017377) is 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile is N#CC1=CC(c2cc(-c3nc4ccccc4s3)cc(-n3c4ccccc4c4ccc(C#N)cc43)c2)=CCC1C#N.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile?
The InChIKey is CFXAGNVTGLLHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5S/c35-18-21-9-12-29-28-5-1-3-7-31(28)39(32(29)13-21)27-16-24(22-10-11-23(19-36)26(14-22)20-37)15-25(17-27)34-38-30-6-2-4-8-33(30)40-34/h1-10,12-17,23H,11H2.
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile?
4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile has a molecular weight of 529.63 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)-5-(2-cyanocarbazol-9-yl)phenyl]cyclohexa-2,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 167017377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).