3-benzyl-5-phenanthridin-6-ylpentanenitrile

C25H22N2 — CID 162417954

IUPAC3-benzyl-5-phenanthridin-6-ylpentanenitrile
SMILESN#CCC(CCc1nc2ccccc2c2ccccc12)Cc1ccccc1
InChIInChI=1S/C25H22N2/c26-17-16-20(18-19-8-2-1-3-9-19)14-15-25-23-11-5-4-10-21(23)22-12-6-7-13-24(22)27-25/h1-13,20H,14-16,18H2
InChIKeyGEIAMBFXIXNAMD-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.09
Rot. Bonds6

About 3-benzyl-5-phenanthridin-6-ylpentanenitrile

3-benzyl-5-phenanthridin-6-ylpentanenitrile (PubChem CID 162417954) has the molecular formula C25H22N2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-benzyl-5-phenanthridin-6-ylpentanenitrile.

Molecular Properties

Compound Name3-benzyl-5-phenanthridin-6-ylpentanenitrile
PubChem CID162417954
Molecular FormulaC25H22N2
Molecular Weight350.47 g/mol
Exact Mass350.18
IUPAC Name3-benzyl-5-phenanthridin-6-ylpentanenitrile
SMILESN#CCC(CCc1nc2ccccc2c2ccccc12)Cc1ccccc1
InChIInChI=1S/C25H22N2/c26-17-16-20(18-19-8-2-1-3-9-19)14-15-25-23-11-5-4-10-21(23)22-12-6-7-13-24(22)27-25/h1-13,20H,14-16,18H2
InChIKeyGEIAMBFXIXNAMD-UHFFFAOYSA-N
XLogP6.09
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-benzyl-5-phenanthridin-6-ylpentanenitrile 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

(3R)-3-benzyl-4-hydroxybutanenitrile
CID 11126787
3-(9-chlorophenanthridin-6-yl)propanenitrile
CID 90817000
3-benzyl-4-cyanobutanamide;ethane
CID 91312896
3,4-diphenylbutanenitrile
CID 57019380
phenanthridin-6-ylmethyl-tri(propan-2-yl)silane
CID 122224420
(3S)-3-chloro-5-phenylpentanenitrile
CID 122393568
phenanthridin-6-ylmethylhydrazine
CID 16774020
6-[(4-nitrophenyl)methyl]phenanthridine
CID 154722212
(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729
(3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride
CID 67248079
3-(methylamino)-4-phenylbutanenitrile;hydrochloride
CID 67248080
phenanthridin-6-ylmethanesulfinate
CID 174989846

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-phenanthridin-6-ylpentanenitrile?
The IUPAC name of 3-benzyl-5-phenanthridin-6-ylpentanenitrile (CID 162417954) is 3-benzyl-5-phenanthridin-6-ylpentanenitrile.
What is the SMILES notation for 3-benzyl-5-phenanthridin-6-ylpentanenitrile?
The canonical SMILES for 3-benzyl-5-phenanthridin-6-ylpentanenitrile is N#CCC(CCc1nc2ccccc2c2ccccc12)Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-phenanthridin-6-ylpentanenitrile?
The InChIKey is GEIAMBFXIXNAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2/c26-17-16-20(18-19-8-2-1-3-9-19)14-15-25-23-11-5-4-10-21(23)22-12-6-7-13-24(22)27-25/h1-13,20H,14-16,18H2.
What are the key properties of 3-benzyl-5-phenanthridin-6-ylpentanenitrile?
3-benzyl-5-phenanthridin-6-ylpentanenitrile has a molecular weight of 350.47 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-phenanthridin-6-ylpentanenitrile is sourced from PubChem (CID 162417954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).