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

C38H33N3 — CID 139475830

IUPAC2-(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
SMILESC=C/C=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/C38H33N3/c1-7-12-13-14-29(11-5)32-19-25-35(26-20-32)38-40-36(33-21-15-30(16-22-33)27(6)8-2)39-37(41-38)34-23-17-31(18-24-34)28(9-3)10-4/h7-26H,1-3,5-6H2,4H3/b13-12-,28-10+,29-14+
InChIKeyJQFQGKLCVSZLHG-RIHOZRBSSA-N
MW531.70 g/mol
LogP9.97
Rot. Bonds11

About 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

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 (PubChem CID 139475830) has the molecular formula C38H33N3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID139475830
Molecular FormulaC38H33N3
Molecular Weight531.70 g/mol
Exact Mass531.27
IUPAC Name2-(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
SMILESC=C/C=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/C38H33N3/c1-7-12-13-14-29(11-5)32-19-25-35(26-20-32)38-40-36(33-21-15-30(16-22-33)27(6)8-2)39-37(41-38)34-23-17-31(18-24-34)28(9-3)10-4/h7-26H,1-3,5-6H2,4H3/b13-12-,28-10+,29-14+
InChIKeyJQFQGKLCVSZLHG-RIHOZRBSSA-N
XLogP9.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 59.97
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,5Z)-octa-1,3,5,7-tetraen-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine with MolForge

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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-[(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
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
3-(4-buta-1,3-dien-2-ylphenyl)-4-[(1E,3Z)-hexa-1,3,5-trienyl]-5-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 118439109
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
CID 145264859
ethene;N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylaniline
CID 145067455
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
CID 177242731
CID 177242731
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/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,5Z)-octa-1,3,5,7-tetraen-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine?
The InChIKey is JQFQGKLCVSZLHG-RIHOZRBSSA-N. The full InChI is InChI=1S/C38H33N3/c1-7-12-13-14-29(11-5)32-19-25-35(26-20-32)38-40-36(33-21-15-30(16-22-33)27(6)8-2)39-37(41-38)34-23-17-31(18-24-34)28(9-3)10-4/h7-26H,1-3,5-6H2,4H3/b13-12-,28-10+,29-14+.
What are the key properties of 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?
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 has a molecular weight of 531.70 g/mol, XLogP of 9.97, 11 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,5Z)-octa-1,3,5,7-tetraen-3-yl]phenyl]-6-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 139475830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).