2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile

C59H37N5 — CID 155217531

IUPAC2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C59H37N5/c60-38-45-35-57(63-53-27-15-13-25-46(53)49-33-43(29-31-55(49)63)39-17-5-1-6-18-39)58(64-54-28-16-14-26-47(54)50-34-44(30-32-56(50)64)40-19-7-2-8-20-40)36-48(45)59-61-51(41-21-9-3-10-22-41)37-52(62-59)42-23-11-4-12-24-42/h1-37H
InChIKeyVRJCOZLOBCJJQL-UHFFFAOYSA-N
MW815.98 g/mol
LogP14.88
Rot. Bonds7

About 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile

2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 155217531) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID155217531
Molecular FormulaC59H37N5
Molecular Weight815.98 g/mol
Exact Mass815.30
IUPAC Name2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C59H37N5/c60-38-45-35-57(63-53-27-15-13-25-46(53)49-33-43(29-31-55(49)63)39-17-5-1-6-18-39)58(64-54-28-16-14-26-47(54)50-34-44(30-32-56(50)64)40-19-7-2-8-20-40)36-48(45)59-61-51(41-21-9-3-10-22-41)37-52(62-59)42-23-11-4-12-24-42/h1-37H
InChIKeyVRJCOZLOBCJJQL-UHFFFAOYSA-N
XLogP14.88
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 155217558
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217697
2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139420018
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile
CID 138729657
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138729658
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164743992
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302142
4-[9-[5-cyano-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134321459
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 138729208
5-[9-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138729285
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164744087

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile (CID 155217531) is 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is VRJCOZLOBCJJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c60-38-45-35-57(63-53-27-15-13-25-46(53)49-33-43(29-31-55(49)63)39-17-5-1-6-18-39)58(64-54-28-16-14-26-47(54)50-34-44(30-32-56(50)64)40-19-7-2-8-20-40)36-48(45)59-61-51(41-21-9-3-10-22-41)37-52(62-59)42-23-11-4-12-24-42/h1-37H.
What are the key properties of 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile?
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 815.98 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 155217531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).