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

C36H33N3 — CID 139475333

IUPAC2-(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
SMILESC=CC(=C)c1ccc(-c2nc(-c3ccc(/C(C)=C/C=C\C)cc3)nc(-c3ccc(/C(C=C)=C/C)cc3)n2)cc1
InChIInChI=1S/C36H33N3/c1-7-11-12-26(6)29-15-21-32(22-16-29)35-37-34(31-19-13-28(14-20-31)25(5)8-2)38-36(39-35)33-23-17-30(18-24-33)27(9-3)10-4/h7-24H,2-3,5H2,1,4,6H3/b11-7-,26-12+,27-10+
InChIKeyPYBMKKGWTBQYNB-UFAYFXDBSA-N
MW507.68 g/mol
LogP9.64
Rot. Bonds9

About 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

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 (PubChem CID 139475333) has the molecular formula C36H33N3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID139475333
Molecular FormulaC36H33N3
Molecular Weight507.68 g/mol
Exact Mass507.27
IUPAC Name2-(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
SMILESC=CC(=C)c1ccc(-c2nc(-c3ccc(/C(C)=C/C=C\C)cc3)nc(-c3ccc(/C(C=C)=C/C)cc3)n2)cc1
InChIInChI=1S/C36H33N3/c1-7-11-12-26(6)29-15-21-32(22-16-29)35-37-34(31-19-13-28(14-20-31)25(5)8-2)38-36(39-35)33-23-17-30(18-24-33)27(9-3)10-4/h7-24H,2-3,5H2,1,4,6H3/b11-7-,26-12+,27-10+
InChIKeyPYBMKKGWTBQYNB-UFAYFXDBSA-N
XLogP9.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 59.64
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-[(2E,4Z)-hexa-2,4-dien-2-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)-hexa-1,3,5-trien-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine
CID 139475343
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
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
CID 145264859
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
8-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole
CID 142607132
[4-[(1E,3E)-1-ethenyl-4-(4-phosphanylphenyl)penta-1,3-dienyl]phenyl]phosphane
CID 138565562
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine
CID 139472537
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine
CID 144588634
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=C)c1ccc(-c2nc(-c3ccc(/C(C)=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-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine?
The InChIKey is PYBMKKGWTBQYNB-UFAYFXDBSA-N. The full InChI is InChI=1S/C36H33N3/c1-7-11-12-26(6)29-15-21-32(22-16-29)35-37-34(31-19-13-28(14-20-31)25(5)8-2)38-36(39-35)33-23-17-30(18-24-33)27(9-3)10-4/h7-24H,2-3,5H2,1,4,6H3/b11-7-,26-12+,27-10+.
What are the key properties of 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?
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 has a molecular weight of 507.68 g/mol, XLogP of 9.64, 9 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-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 139475333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).