9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile

C70H36N10S — CID 151561920

IUPAC9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-c2ccccc2-c2nc3ccccc3s2)c1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C70H36N10S/c71-37-41-25-29-60-51(33-41)45-13-3-8-20-56(45)77(60)66-65(49-17-1-2-18-50(49)70-75-55-19-7-12-24-64(55)81-70)67(78-57-21-9-4-14-46(57)52-34-42(38-72)26-30-61(52)78)69(80-59-23-11-6-16-48(59)54-36-44(40-74)28-32-63(54)80)76-68(66)79-58-22-10-5-15-47(58)53-35-43(39-73)27-31-62(53)79/h1-36H
InChIKeyQCQJGYYCXQLSIW-UHFFFAOYSA-N
MW1049.20 g/mol
LogP16.90
Rot. Bonds6

About 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile

9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile (PubChem CID 151561920) has the molecular formula C70H36N10S and a molecular weight of 1049.20 g/mol. Its IUPAC name is 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile
PubChem CID151561920
Molecular FormulaC70H36N10S
Molecular Weight1049.20 g/mol
Exact Mass1048.28
IUPAC Name9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-c2ccccc2-c2nc3ccccc3s2)c1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C70H36N10S/c71-37-41-25-29-60-51(33-41)45-13-3-8-20-56(45)77(60)66-65(49-17-1-2-18-50(49)70-75-55-19-7-12-24-64(55)81-70)67(78-57-21-9-4-14-46(57)52-34-42(38-72)26-30-61(52)78)69(80-59-23-11-6-16-48(59)54-36-44(40-74)28-32-63(54)80)76-68(66)79-58-22-10-5-15-47(58)53-35-43(39-73)27-31-62(53)79/h1-36H
InChIKeyQCQJGYYCXQLSIW-UHFFFAOYSA-N
XLogP16.90
TPSA140.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.20
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

9-[2,5,6-tris(3,6-dicyanocarbazol-9-yl)-4-[2-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile
CID 151427371
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
9-[2,6-bis(3-tert-butylcarbazol-9-yl)-5-carbazol-9-yl-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-pyridinyl]carbazole-3-carbonitrile;9-[3,5-di(carbazol-9-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-phenylcarbazol-9-yl)-2-pyridinyl]-3,6-diphenylcarbazole
CID 160669259
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
9-[2-(4-carbazol-9-ylphenyl)-5,6-bis(3,6-dicyanocarbazol-9-yl)-4-(9-phenylcarbazol-1-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile
CID 150022138
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577
4,6-di(carbazol-9-yl)-2-(3-cyanocarbazol-9-yl)-5-dibenzothiophen-2-ylbenzene-1,3-dicarbonitrile
CID 146562049
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile
CID 118650226
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
9-[2-cyano-6-(8-cyanodibenzothiophen-2-yl)phenyl]carbazole-3-carbonitrile
CID 122575971
9-(2-carbazol-9-yl-6-cyano-4-pyridinyl)carbazole-3-carbonitrile
CID 170443521
3-[2,3,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)-4-pyridinyl]benzonitrile
CID 170438068

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile (CID 151561920) is 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-n2c3ccccc3c3cc(C#N)ccc32)c(-n2c3ccccc3c3cc(C#N)ccc32)c(-c2ccccc2-c2nc3ccccc3s2)c1-n1c2ccccc2c2cc(C#N)ccc21.
What is the InChIKey of 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile?
The InChIKey is QCQJGYYCXQLSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H36N10S/c71-37-41-25-29-60-51(33-41)45-13-3-8-20-56(45)77(60)66-65(49-17-1-2-18-50(49)70-75-55-19-7-12-24-64(55)81-70)67(78-57-21-9-4-14-46(57)52-34-42(38-72)26-30-61(52)78)69(80-59-23-11-6-16-48(59)54-36-44(40-74)28-32-63(54)80)76-68(66)79-58-22-10-5-15-47(58)53-35-43(39-73)27-31-62(53)79/h1-36H.
What are the key properties of 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile?
9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile has a molecular weight of 1049.20 g/mol, XLogP of 16.90, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile is sourced from PubChem (CID 151561920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).