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

C85H39N15S — CID 151026669

IUPAC9-[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
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-c2nc3ccccc3s2)c1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21
InChIInChI=1S/C85H39N15S/c86-40-48-15-23-69-58(31-48)59-32-49(41-87)16-24-70(59)97(69)80-78(68-39-67(56-9-3-1-4-10-56)94-84(95-68)57-11-5-2-6-12-57)81(98-71-25-17-50(42-88)33-60(71)61-34-51(43-89)18-26-72(61)98)83(100-75-29-21-54(46-92)37-64(75)65-38-55(47-93)22-30-76(65)100)79(85-96-66-13-7-8-14-77(66)101-85)82(80)99-73-27-19-52(44-90)35-62(73)63-36-53(45-91)20-28-74(63)99/h1-39H
InChIKeyLZEQJIAAKGFIHN-UHFFFAOYSA-N
MW1302.42 g/mol
LogP19.12
Rot. Bonds8

About 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

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 (PubChem CID 151026669) has the molecular formula C85H39N15S and a molecular weight of 1302.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID151026669
Molecular FormulaC85H39N15S
Molecular Weight1302.42 g/mol
Exact Mass1301.32
IUPAC Name9-[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
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-c2nc3ccccc3s2)c1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21
InChIInChI=1S/C85H39N15S/c86-40-48-15-23-69-58(31-48)59-32-49(41-87)16-24-70(59)97(69)80-78(68-39-67(56-9-3-1-4-10-56)94-84(95-68)57-11-5-2-6-12-57)81(98-71-25-17-50(42-88)33-60(71)61-34-51(43-89)18-26-72(61)98)83(100-75-29-21-54(46-92)37-64(75)65-38-55(47-93)22-30-76(65)100)79(85-96-66-13-7-8-14-77(66)101-85)82(80)99-73-27-19-52(44-90)35-62(73)63-36-53(45-91)20-28-74(63)99/h1-39H
InChIKeyLZEQJIAAKGFIHN-UHFFFAOYSA-N
XLogP19.12
TPSA248.71 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.42
LogP ≤ 519.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole
CID 139533364
9-[4-[2-(1,3-benzothiazol-2-yl)phenyl]-2,5,6-tris(3-cyanocarbazol-9-yl)-3-pyridinyl]carbazole-3-carbonitrile
CID 151561920
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 156678674
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile
CID 139545281
3,6-dimethyl-9-[2,3,4-tris(3,6-dimethylcarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 151051040
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280918
2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
CID 155446849
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c(-c2nc3ccccc3s2)c1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21.
What is the InChIKey of 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?
The InChIKey is LZEQJIAAKGFIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H39N15S/c86-40-48-15-23-69-58(31-48)59-32-49(41-87)16-24-70(59)97(69)80-78(68-39-67(56-9-3-1-4-10-56)94-84(95-68)57-11-5-2-6-12-57)81(98-71-25-17-50(42-88)33-60(71)61-34-51(43-89)18-26-72(61)98)83(100-75-29-21-54(46-92)37-64(75)65-38-55(47-93)22-30-76(65)100)79(85-96-66-13-7-8-14-77(66)101-85)82(80)99-73-27-19-52(44-90)35-62(73)63-36-53(45-91)20-28-74(63)99/h1-39H.
What are the key properties of 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?
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 has a molecular weight of 1302.42 g/mol, XLogP of 19.12, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151026669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).