4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile

C54H32N6 — CID 126730531

IUPAC4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C54H32N6/c55-33-35-13-17-39(18-14-35)48-32-49(58-54(57-48)41-19-15-36(34-56)16-20-41)40-23-21-37(22-24-40)38-25-27-42(28-26-38)59-52-12-6-3-9-46(52)47-31-43(29-30-53(47)59)60-50-10-4-1-7-44(50)45-8-2-5-11-51(45)60/h1-32H
InChIKeyXXAMCXOYDDQCPW-UHFFFAOYSA-N
MW764.89 g/mol
LogP13.08
Rot. Bonds6

About 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile

4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 126730531) has the molecular formula C54H32N6 and a molecular weight of 764.89 g/mol. Its IUPAC name is 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
PubChem CID126730531
Molecular FormulaC54H32N6
Molecular Weight764.89 g/mol
Exact Mass764.27
IUPAC Name4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C54H32N6/c55-33-35-13-17-39(18-14-35)48-32-49(58-54(57-48)41-19-15-36(34-56)16-20-41)40-23-21-37(22-24-40)38-25-27-42(28-26-38)59-52-12-6-3-9-46(52)47-31-43(29-30-53(47)59)60-50-10-4-1-7-44(50)45-8-2-5-11-51(45)60/h1-32H
InChIKeyXXAMCXOYDDQCPW-UHFFFAOYSA-N
XLogP13.08
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-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

2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730090
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 126730086
5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734603
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734778
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144596017
9-[9-[4-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734596
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
4-[2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 118259269
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734716
9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734537
9-[6-(3-cyanocarbazol-9-yl)-9-[4-[3-cyano-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 126734523

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile (CID 126730531) is 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is XXAMCXOYDDQCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N6/c55-33-35-13-17-39(18-14-35)48-32-49(58-54(57-48)41-19-15-36(34-56)16-20-41)40-23-21-37(22-24-40)38-25-27-42(28-26-38)59-52-12-6-3-9-46(52)47-31-43(29-30-53(47)59)60-50-10-4-1-7-44(50)45-8-2-5-11-51(45)60/h1-32H.
What are the key properties of 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile?
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 764.89 g/mol, XLogP of 13.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 126730531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).