3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C47H30N4 — CID 155014674

IUPAC3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C47H30N4/c48-31-32-21-24-39(47-49-42(35-17-9-3-10-18-35)30-43(50-47)36-19-11-4-12-20-36)46(27-32)51-44-25-22-37(33-13-5-1-6-14-33)28-40(44)41-29-38(23-26-45(41)51)34-15-7-2-8-16-34/h1-30H
InChIKeyBGDJCWBZWLVKMN-UHFFFAOYSA-N
MW650.79 g/mol
LogP11.78
Rot. Bonds6

About 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile

3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 155014674) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
PubChem CID155014674
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C47H30N4/c48-31-32-21-24-39(47-49-42(35-17-9-3-10-18-35)30-43(50-47)36-19-11-4-12-20-36)46(27-32)51-44-25-22-37(33-13-5-1-6-14-33)28-40(44)41-29-38(23-26-45(41)51)34-15-7-2-8-16-34/h1-30H
InChIKeyBGDJCWBZWLVKMN-UHFFFAOYSA-N
XLogP11.78
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)benzonitrile
CID 134476139
4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134170
4-[4-[5-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170664857
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 147296748
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014643
3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 155588470
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
3-[2-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134360
9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155217704
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164744087
4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155463043
3-[3-[4,6-bis[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035495

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 155014674) is 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The InChIKey is BGDJCWBZWLVKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c48-31-32-21-24-39(47-49-42(35-17-9-3-10-18-35)30-43(50-47)36-19-11-4-12-20-36)46(27-32)51-44-25-22-37(33-13-5-1-6-14-33)28-40(44)41-29-38(23-26-45(41)51)34-15-7-2-8-16-34/h1-30H.
What are the key properties of 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 650.79 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155014674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).