Skip to content

3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile

C45H30N4 — CID 155085660

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
SMILESCC12C=CC=CC1c1ccccc1N2c1ccc(-c2cc(C#N)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C45H30N4/c1-45-25-9-8-13-40(45)38-12-4-7-16-43(38)49(45)33-21-19-32(20-22-33)39-26-30(28-46)17-23-34(39)37-24-18-31(29-47)27-44(37)48-41-14-5-2-10-35(41)36-11-3-6-15-42(36)48/h2-27,40H,1H3
InChIKeyFQVVUNZEOUXEKU-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.98
Rot. Bonds4

About 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile

3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile (PubChem CID 155085660) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
PubChem CID155085660
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
SMILESCC12C=CC=CC1c1ccccc1N2c1ccc(-c2cc(C#N)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C45H30N4/c1-45-25-9-8-13-40(45)38-12-4-7-16-43(38)49(45)33-21-19-32(20-22-33)39-26-30(28-46)17-23-34(39)37-24-18-31(29-47)27-44(37)48-41-14-5-2-10-35(41)36-11-3-6-15-42(36)48/h2-27,40H,1H3
InChIKeyFQVVUNZEOUXEKU-UHFFFAOYSA-N
XLogP10.98
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile?
The IUPAC name of 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile (CID 155085660) is 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile.
What is the SMILES notation for 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile?
The canonical SMILES for 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile is CC12C=CC=CC1c1ccccc1N2c1ccc(-c2cc(C#N)ccc2-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile?
The InChIKey is FQVVUNZEOUXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-45-25-9-8-13-40(45)38-12-4-7-16-43(38)49(45)33-21-19-32(20-22-33)39-26-30(28-46)17-23-34(39)37-24-18-31(29-47)27-44(37)48-41-14-5-2-10-35(41)36-11-3-6-15-42(36)48/h2-27,40H,1H3.
What are the key properties of 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile?
3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile has a molecular weight of 626.76 g/mol, XLogP of 10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile is sourced from PubChem (CID 155085660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.