4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C59H34N8 — CID 156511307

IUPAC4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(C#N)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)c(C#N)c1
InChIInChI=1S/C59H34N8/c60-35-38-25-27-46(45(29-38)37-62)44-26-28-48-47-23-13-14-24-55(47)67(56(48)32-44)57-49(58-63-51(40-15-5-1-6-16-40)33-52(64-58)41-17-7-2-8-18-41)30-39(36-61)31-50(57)59-65-53(42-19-9-3-10-20-42)34-54(66-59)43-21-11-4-12-22-43/h1-34H
InChIKeyPPFVZBXEZBRFQL-UHFFFAOYSA-N
MW854.98 g/mol
LogP13.65
Rot. Bonds8

About 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 156511307) has the molecular formula C59H34N8 and a molecular weight of 854.98 g/mol. Its IUPAC name is 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID156511307
Molecular FormulaC59H34N8
Molecular Weight854.98 g/mol
Exact Mass854.29
IUPAC Name4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(C#N)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)c(C#N)c1
InChIInChI=1S/C59H34N8/c60-35-38-25-27-46(45(29-38)37-62)44-26-28-48-47-23-13-14-24-55(47)67(56(48)32-44)57-49(58-63-51(40-15-5-1-6-16-40)33-52(64-58)41-17-7-2-8-18-41)30-39(36-61)31-50(57)59-65-53(42-19-9-3-10-20-42)34-54(66-59)43-21-11-4-12-22-43/h1-34H
InChIKeyPPFVZBXEZBRFQL-UHFFFAOYSA-N
XLogP13.65
TPSA127.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.98
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 156511618
9-[4-cyano-2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-2-carbonitrile;4-(2,7-diphenylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile;4-(3,6-diphenylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(2-phenylcarbazol-9-yl)benzonitrile;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 159413736
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138555506
4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 138555821
4-[2,7-bis(4-methylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 138555830
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
4-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 138555820
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 156511664
4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 138549548
4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 156511477
4-[9-[5-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134321342
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137421031

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 156511307) is 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(C#N)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)c(C#N)c1.
What is the InChIKey of 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is PPFVZBXEZBRFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N8/c60-35-38-25-27-46(45(29-38)37-62)44-26-28-48-47-23-13-14-24-55(47)67(56(48)32-44)57-49(58-63-51(40-15-5-1-6-16-40)33-52(64-58)41-17-7-2-8-18-41)30-39(36-61)31-50(57)59-65-53(42-19-9-3-10-20-42)34-54(66-59)43-21-11-4-12-22-43/h1-34H.
What are the key properties of 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?
4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 854.98 g/mol, XLogP of 13.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[4-cyano-2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 156511307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).