2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine

C36H31N3 — CID 139475343

IUPAC2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1ccc(-c2nc(-c3ccc(C(=C)C=C)cc3)nc(-c3ccc(/C(C=C)=C/C)cc3)n2)cc1
InChIInChI=1S/C36H31N3/c1-7-12-27(11-5)30-17-23-33(24-18-30)36-38-34(31-19-13-28(14-20-31)25(6)8-2)37-35(39-36)32-21-15-29(16-22-32)26(9-3)10-4/h7-24H,1-3,5-6H2,4H3/b26-10+,27-12+
InChIKeyFWUHDETZPDWZQQ-CKMJIZHMSA-N
MW505.67 g/mol
LogP9.42
Rot. Bonds10

About 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine

2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine (PubChem CID 139475343) has the molecular formula C36H31N3 and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
PubChem CID139475343
Molecular FormulaC36H31N3
Molecular Weight505.67 g/mol
Exact Mass505.25
IUPAC Name2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1ccc(-c2nc(-c3ccc(C(=C)C=C)cc3)nc(-c3ccc(/C(C=C)=C/C)cc3)n2)cc1
InChIInChI=1S/C36H31N3/c1-7-12-27(11-5)30-17-23-33(24-18-30)36-38-34(31-19-13-28(14-20-31)25(6)8-2)37-35(39-36)32-21-15-29(16-22-32)26(9-3)10-4/h7-24H,1-3,5-6H2,4H3/b26-10+,27-12+
InChIKeyFWUHDETZPDWZQQ-CKMJIZHMSA-N
XLogP9.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine 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

2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475830
2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475333
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid
CID 174096421
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 135264971
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
CID 142005838
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 145237279

Frequently Asked Questions

What is the IUPAC name of 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine (CID 139475343) is 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine is C=C/C=C(\C=C)c1ccc(-c2nc(-c3ccc(C(=C)C=C)cc3)nc(-c3ccc(/C(C=C)=C/C)cc3)n2)cc1.
What is the InChIKey of 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine?
The InChIKey is FWUHDETZPDWZQQ-CKMJIZHMSA-N. The full InChI is InChI=1S/C36H31N3/c1-7-12-27(11-5)30-17-23-33(24-18-30)36-38-34(31-19-13-28(14-20-31)25(6)8-2)37-35(39-36)32-21-15-29(16-22-32)26(9-3)10-4/h7-24H,1-3,5-6H2,4H3/b26-10+,27-12+.
What are the key properties of 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine?
2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine has a molecular weight of 505.67 g/mol, XLogP of 9.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-buta-1,3-dien-2-ylphenyl)-4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 139475343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).