6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile

C39H22N4S — CID 167017250

IUPAC6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccccc3)cc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C39H22N4S/c40-23-25-10-13-27(14-11-25)29-19-30(21-31(20-29)39-42-35-8-4-5-9-38(35)44-39)28-15-17-37-34(22-28)33-18-26(24-41)12-16-36(33)43(37)32-6-2-1-3-7-32/h1-22H
InChIKeyYZWVQKCRZBSFIY-UHFFFAOYSA-N
MW578.70 g/mol
LogP10.14
Rot. Bonds4

About 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile

6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile (PubChem CID 167017250) has the molecular formula C39H22N4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
PubChem CID167017250
Molecular FormulaC39H22N4S
Molecular Weight578.70 g/mol
Exact Mass578.16
IUPAC Name6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccccc3)cc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C39H22N4S/c40-23-25-10-13-27(14-11-25)29-19-30(21-31(20-29)39-42-35-8-4-5-9-38(35)44-39)28-15-17-37-34(22-28)33-18-26(24-41)12-16-36(33)43(37)32-6-2-1-3-7-32/h1-22H
InChIKeyYZWVQKCRZBSFIY-UHFFFAOYSA-N
XLogP10.14
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
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
4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433
6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-3-carbonitrile
CID 118152758
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
4-[2-chloro-6-[4-(9-phenylcarbazol-3-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144600879
9-[3-(1,3-benzothiazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 151026669
4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 167017437
6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-(4-phenylphenyl)carbazole-3-carbonitrile
CID 118152961
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 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile?
The IUPAC name of 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile (CID 167017250) is 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile?
The canonical SMILES for 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile is N#Cc1ccc(-c2cc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccccc3)cc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile?
The InChIKey is YZWVQKCRZBSFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S/c40-23-25-10-13-27(14-11-25)29-19-30(21-31(20-29)39-42-35-8-4-5-9-38(35)44-39)28-15-17-37-34(22-28)33-18-26(24-41)12-16-36(33)43(37)32-6-2-1-3-7-32/h1-22H.
What are the key properties of 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile?
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile has a molecular weight of 578.70 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile is sourced from PubChem (CID 167017250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).