2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile

C46H31N5 — CID 167280732

IUPAC2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile
SMILESC=C(C#N)/C=C\c1c(C)c2ccccc2n1-c1ccc(C#N)c(C2=CCCC=C2c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C46H31N5/c1-30(27-47)22-25-42-31(2)35-13-5-8-19-43(35)50(42)34-24-23-32(28-48)41(26-34)37-15-4-3-14-36(37)40-18-11-12-33(29-49)46(40)51-44-20-9-6-16-38(44)39-17-7-10-21-45(39)51/h5-26H,1,3-4H2,2H3/b25-22-
InChIKeyHDFNIYGFLLKTND-LVWGJNHUSA-N
MW653.79 g/mol
LogP11.13
Rot. Bonds6

About 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile

2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile (PubChem CID 167280732) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile
PubChem CID167280732
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile
SMILESC=C(C#N)/C=C\c1c(C)c2ccccc2n1-c1ccc(C#N)c(C2=CCCC=C2c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C46H31N5/c1-30(27-47)22-25-42-31(2)35-13-5-8-19-43(35)50(42)34-24-23-32(28-48)41(26-34)37-15-4-3-14-36(37)40-18-11-12-33(29-49)46(40)51-44-20-9-6-16-38(44)39-17-7-10-21-45(39)51/h5-26H,1,3-4H2,2H3/b25-22-
InChIKeyHDFNIYGFLLKTND-LVWGJNHUSA-N
XLogP11.13
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-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

9-[2-[2-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280676
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155081747
9-[(3Z)-4-(3-methyl-1-triphenylen-2-ylindol-2-yl)buta-1,3-dien-2-yl]carbazole
CID 174253158
2-[2-cyano-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-methylidenebut-3-enenitrile
CID 145427136
2-carbazol-9-yl-3-[4-(3-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155079640
2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
CID 145427145
4-carbazol-9-yl-2-[3-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155081408
2-carbazol-9-yl-3-[2-(4-carbazol-9-ylphenyl)-4-cyanophenyl]benzonitrile
CID 155079503
9-[2-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-6-cyano-3-methylindol-1-yl]-2-cyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155086305
2-carbazol-9-yl-3-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]benzonitrile
CID 155080383
2-carbazol-9-yl-3-(2-cyano-5-triphenylsilylphenyl)benzonitrile
CID 153318477
2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile?
The IUPAC name of 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile (CID 167280732) is 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile is C=C(C#N)/C=C\c1c(C)c2ccccc2n1-c1ccc(C#N)c(C2=CCCC=C2c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile?
The InChIKey is HDFNIYGFLLKTND-LVWGJNHUSA-N. The full InChI is InChI=1S/C46H31N5/c1-30(27-47)22-25-42-31(2)35-13-5-8-19-43(35)50(42)34-24-23-32(28-48)41(26-34)37-15-4-3-14-36(37)40-18-11-12-33(29-49)46(40)51-44-20-9-6-16-38(44)39-17-7-10-21-45(39)51/h5-26H,1,3-4H2,2H3/b25-22-.
What are the key properties of 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile?
2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile has a molecular weight of 653.79 g/mol, XLogP of 11.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-3-[6-[2-cyano-5-[2-[(1Z)-3-cyanobuta-1,3-dienyl]-3-methylindol-1-yl]phenyl]cyclohexa-1,5-dien-1-yl]benzonitrile is sourced from PubChem (CID 167280732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).