9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155604899

IUPAC9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-c2ccccc2-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-39-23-22-31(28-47)44(45(39)50-41-19-8-4-14-34(41)35-15-5-9-20-42(35)50)37-17-3-2-13-33(37)30-11-10-12-32(26-30)49-40-18-7-6-16-36(40)38-25-29(27-46)21-24-43(38)49/h2-26H
InChIKeyRCTIWEDHZPNSQG-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604899) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155604899
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-c2ccccc2-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-39-23-22-31(28-47)44(45(39)50-41-19-8-4-14-34(41)35-15-5-9-20-42(35)50)37-17-3-2-13-33(37)30-11-10-12-32(26-30)49-40-18-7-6-16-36(40)38-25-29(27-46)21-24-43(38)49/h2-26H
InChIKeyRCTIWEDHZPNSQG-UHFFFAOYSA-N
XLogP11.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile 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

9-[3-[4-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604192
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[3-cyano-6-isocyano-2-(2-triphenylsilylphenyl)phenyl]carbazole-3-carbonitrile
CID 153318523
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
5-[2-(3-carbazol-9-ylphenyl)phenyl]-4-(3-cyanocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 155080872
3-[2-(3-carbazol-9-ylphenyl)phenyl]-4-(3-cyanocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 155081614
2-(2-carbazol-9-ylphenyl)-3-[3-(3-cyanocarbazol-9-yl)phenyl]benzene-1,4-dicarbonitrile
CID 155080920
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile (CID 155604899) is 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(C#N)c(-c2ccccc2-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is RCTIWEDHZPNSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-39-23-22-31(28-47)44(45(39)50-41-19-8-4-14-34(41)35-15-5-9-20-42(35)50)37-17-3-2-13-33(37)30-11-10-12-32(26-30)49-40-18-7-6-16-36(40)38-25-29(27-46)21-24-43(38)49/h2-26H.
What are the key properties of 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).