4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

C47H28N8 — CID 159631677

IUPAC4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESCc1cc(C#N)cc(-c2c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C47H28N8/c1-29-20-30(27-48)22-34(21-29)45-43(54-39-10-4-2-8-35(39)37-25-32(12-14-41(37)54)46-50-16-6-17-51-46)23-31(28-49)24-44(45)55-40-11-5-3-9-36(40)38-26-33(13-15-42(38)55)47-52-18-7-19-53-47/h2-26H,1H3
InChIKeyZQMFZGKLSHFFJZ-UHFFFAOYSA-N
MW704.80 g/mol
LogP10.51
Rot. Bonds5

About 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 159631677) has the molecular formula C47H28N8 and a molecular weight of 704.80 g/mol. Its IUPAC name is 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID159631677
Molecular FormulaC47H28N8
Molecular Weight704.80 g/mol
Exact Mass704.24
IUPAC Name4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESCc1cc(C#N)cc(-c2c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C47H28N8/c1-29-20-30(27-48)22-34(21-29)45-43(54-39-10-4-2-8-35(39)37-25-32(12-14-41(37)54)46-50-16-6-17-51-46)23-31(28-49)24-44(45)55-40-11-5-3-9-36(40)38-26-33(13-15-42(38)55)47-52-18-7-19-53-47/h2-26H,1H3
InChIKeyZQMFZGKLSHFFJZ-UHFFFAOYSA-N
XLogP10.51
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-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-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 142465963
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696
5-[4-cyano-2,6-bis[2-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538740
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138729186
3,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 161207738
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296253
3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237910
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 155427641
5-[4-cyano-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538809
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 159631677) is 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is Cc1cc(C#N)cc(-c2c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc(C#N)cc2-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1.
What is the InChIKey of 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is ZQMFZGKLSHFFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N8/c1-29-20-30(27-48)22-34(21-29)45-43(54-39-10-4-2-8-35(39)37-25-32(12-14-41(37)54)46-50-16-6-17-51-46)23-31(28-49)24-44(45)55-40-11-5-3-9-36(40)38-26-33(13-15-42(38)55)47-52-18-7-19-53-47/h2-26H,1H3.
What are the key properties of 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 704.80 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 159631677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).