2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C78H58N8 — CID 152950452

IUPAC2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C78H58N8/c1-44-19-27-63-54(35-44)55-36-45(2)20-28-64(55)83(63)72-62(43-79)73(84-65-29-21-46(3)37-56(65)57-38-47(4)22-30-66(57)84)75(86-69-33-25-50(7)41-60(69)61-42-51(8)26-34-70(61)86)74(85-67-31-23-48(5)39-58(67)59-40-49(6)24-32-68(59)85)71(72)78-81-76(52-15-11-9-12-16-52)80-77(82-78)53-17-13-10-14-18-53/h9-42H,1-8H3
InChIKeyUOPHQFQNJLFITK-UHFFFAOYSA-N
MW1107.38 g/mol
LogP19.60
Rot. Bonds7

About 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 152950452) has the molecular formula C78H58N8 and a molecular weight of 1107.38 g/mol. Its IUPAC name is 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID152950452
Molecular FormulaC78H58N8
Molecular Weight1107.38 g/mol
Exact Mass1106.48
IUPAC Name2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C78H58N8/c1-44-19-27-63-54(35-44)55-36-45(2)20-28-64(55)83(63)72-62(43-79)73(84-65-29-21-46(3)37-56(65)57-38-47(4)22-30-66(57)84)75(86-69-33-25-50(7)41-60(69)61-42-51(8)26-34-70(61)86)74(85-67-31-23-48(5)39-58(67)59-40-49(6)24-32-68(59)85)71(72)78-81-76(52-15-11-9-12-16-52)80-77(82-78)53-17-13-10-14-18-53/h9-42H,1-8H3
InChIKeyUOPHQFQNJLFITK-UHFFFAOYSA-N
XLogP19.60
TPSA82.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.38
LogP ≤ 519.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146511875
2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
CID 156678705
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
2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 156678674
2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
CID 137369299
3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(6-phenyl-2-pyridinyl)phenyl]carbazole
CID 151654422
4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759116
9-[4-(3,6-dimethylcarbazol-9-yl)-2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole
CID 142508189
3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-methylcarbazol-9-yl)benzonitrile
CID 138555775
3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 155138272

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 152950452) is 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is UOPHQFQNJLFITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H58N8/c1-44-19-27-63-54(35-44)55-36-45(2)20-28-64(55)83(63)72-62(43-79)73(84-65-29-21-46(3)37-56(65)57-38-47(4)22-30-66(57)84)75(86-69-33-25-50(7)41-60(69)61-42-51(8)26-34-70(61)86)74(85-67-31-23-48(5)39-58(67)59-40-49(6)24-32-68(59)85)71(72)78-81-76(52-15-11-9-12-16-52)80-77(82-78)53-17-13-10-14-18-53/h9-42H,1-8H3.
What are the key properties of 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1107.38 g/mol, XLogP of 19.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 152950452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).