3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile

C39H28N4 — CID 135245174

IUPAC3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
SMILESC=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc3ccccc3c2-c2ccc(-c3cccc(C#N)c3)cc2)n1
InChIInChI=1S/C39H28N4/c1-3-4-6-12-27(2)37-41-38(32-15-7-5-8-16-32)43-39(42-37)35-24-23-30-14-9-10-18-34(30)36(35)31-21-19-29(20-22-31)33-17-11-13-28(25-33)26-40/h3-25H,1H2,2H3/b6-4-,27-12+
InChIKeyUQMNAJQKOFGYLS-OIUZTQDDSA-N
MW552.68 g/mol
LogP9.71
Rot. Bonds7

About 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile

3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 135245174) has the molecular formula C39H28N4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
PubChem CID135245174
Molecular FormulaC39H28N4
Molecular Weight552.68 g/mol
Exact Mass552.23
IUPAC Name3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
SMILESC=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc3ccccc3c2-c2ccc(-c3cccc(C#N)c3)cc2)n1
InChIInChI=1S/C39H28N4/c1-3-4-6-12-27(2)37-41-38(32-15-7-5-8-16-32)43-39(42-37)35-24-23-30-14-9-10-18-34(30)36(35)31-21-19-29(20-22-31)33-17-11-13-28(25-33)26-40/h3-25H,1H2,2H3/b6-4-,27-12+
InChIKeyUQMNAJQKOFGYLS-OIUZTQDDSA-N
XLogP9.71
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]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-[2-[4-[4-[4-[8-(4-cyanophenyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 138750058
5-[4-[4-(3-cyanophenyl)phenyl]-3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134320402
5-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzene-1,3-dicarbonitrile
CID 134320433
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
2-[1-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277443
2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277694
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine
CID 167135729
4-[4-[2-[4-(3-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
CID 166868486
2-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzonitrile;3-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzonitrile;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[2-[4-(4-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159635225

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile (CID 135245174) is 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile is C=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc3ccccc3c2-c2ccc(-c3cccc(C#N)c3)cc2)n1.
What is the InChIKey of 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is UQMNAJQKOFGYLS-OIUZTQDDSA-N. The full InChI is InChI=1S/C39H28N4/c1-3-4-6-12-27(2)37-41-38(32-15-7-5-8-16-32)43-39(42-37)35-24-23-30-14-9-10-18-34(30)36(35)31-21-19-29(20-22-31)33-17-11-13-28(25-33)26-40/h3-25H,1H2,2H3/b6-4-,27-12+.
What are the key properties of 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile?
3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 552.68 g/mol, XLogP of 9.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 135245174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).