4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

C46H26N8 — CID 146238092

IUPAC4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c2)c1
InChIInChI=1S/C46H26N8/c47-27-29-8-5-9-30(22-29)33-25-43(53-39-12-3-1-10-34(39)36-16-14-31(23-41(36)53)45-49-18-6-19-50-45)38(28-48)44(26-33)54-40-13-4-2-11-35(40)37-17-15-32(24-42(37)54)46-51-20-7-21-52-46/h1-26H
InChIKeyUJYLLNKHJALJOB-UHFFFAOYSA-N
MW690.77 g/mol
LogP10.21
Rot. Bonds5

About 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 146238092) has the molecular formula C46H26N8 and a molecular weight of 690.77 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID146238092
Molecular FormulaC46H26N8
Molecular Weight690.77 g/mol
Exact Mass690.23
IUPAC Name4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c2)c1
InChIInChI=1S/C46H26N8/c47-27-29-8-5-9-30(22-29)33-25-43(53-39-12-3-1-10-34(39)36-16-14-31(23-41(36)53)45-49-18-6-19-50-45)38(28-48)44(26-33)54-40-13-4-2-11-35(40)37-17-15-32(24-42(37)54)46-51-20-7-21-52-46/h1-26H
InChIKeyUJYLLNKHJALJOB-UHFFFAOYSA-N
XLogP10.21
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.77
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(3-cyanophenyl)-2,6-bis(2-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

5-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465799
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
4-[9-[2-cyano-5-(3-cyanophenyl)-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465875
5-[9-[2-cyano-5-(3,5-dicyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 139538914
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
2,6-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377637
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846724
2,6-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377762
4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146982199
2,6-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377522
2,6-bis[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 159473488
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 146238092) is 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c(C#N)c(-n3c4ccccc4c4ccc(-c5ncccn5)cc43)c2)c1.
What is the InChIKey of 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is UJYLLNKHJALJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N8/c47-27-29-8-5-9-30(22-29)33-25-43(53-39-12-3-1-10-34(39)36-16-14-31(23-41(36)53)45-49-18-6-19-50-45)38(28-48)44(26-33)54-40-13-4-2-11-35(40)37-17-15-32(24-42(37)54)46-51-20-7-21-52-46/h1-26H.
What are the key properties of 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 690.77 g/mol, XLogP of 10.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 146238092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).