3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile

C28H19N3 — CID 153484338

IUPAC3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1
InChIInChI=1S/C28H19N3/c1-30-23-16-21(15-22(17-23)19-29)12-11-20-13-14-28-26(18-20)25-9-5-6-10-27(25)31(28)24-7-3-2-4-8-24/h2-10,13-18H,11-12H2
InChIKeyDFBFGZRJWFOMFZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP6.99
Rot. Bonds4

About 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile

3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile (PubChem CID 153484338) has the molecular formula C28H19N3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile
PubChem CID153484338
Molecular FormulaC28H19N3
Molecular Weight397.48 g/mol
Exact Mass397.16
IUPAC Name3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1
InChIInChI=1S/C28H19N3/c1-30-23-16-21(15-22(17-23)19-29)12-11-20-13-14-28-26(18-20)25-9-5-6-10-27(25)31(28)24-7-3-2-4-8-24/h2-10,13-18H,11-12H2
InChIKeyDFBFGZRJWFOMFZ-UHFFFAOYSA-N
XLogP6.99
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]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

3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161364432
2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896
3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
CID 166504120
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile?
The IUPAC name of 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile (CID 153484338) is 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile?
The canonical SMILES for 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile is [C-]#[N+]c1cc(C#N)cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1.
What is the InChIKey of 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile?
The InChIKey is DFBFGZRJWFOMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3/c1-30-23-16-21(15-22(17-23)19-29)12-11-20-13-14-28-26(18-20)25-9-5-6-10-27(25)31(28)24-7-3-2-4-8-24/h2-10,13-18H,11-12H2.
What are the key properties of 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile?
3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile has a molecular weight of 397.48 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile is sourced from PubChem (CID 153484338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).