3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline

C37H28N4 — CID 144734308

About 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline

3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline (PubChem CID 144734308) has the molecular formula C37H28N4 and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline
• PubChem CID: 144734308
• Molecular Formula: C37H28N4
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.23
• IUPAC Name: 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(-c4cc5ccccc5nc4C)cc3)c2)n1
• InChI: InChI=1S/C37H28N4/c1-4-12-26(5-2)35-39-36(29-13-7-6-8-14-29)41-37(40-35)32-17-11-16-30(23-32)27-19-21-28(22-20-27)33-24-31-15-9-10-18-34(31)38-25(33)3/h4-24H,1-2H2,3H3/b26-12+
• InChIKey: ADLATLSUHSZAGR-RPPGKUMJSA-N
• XLogP: 9.15
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline?

The IUPAC name of 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline (CID 144734308) is 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline.

What is the SMILES notation for 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline?

The canonical SMILES for 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(-c4cc5ccccc5nc4C)cc3)c2)n1.

What is the InChIKey of 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline?

The InChIKey is ADLATLSUHSZAGR-RPPGKUMJSA-N. The full InChI is InChI=1S/C37H28N4/c1-4-12-26(5-2)35-39-36(29-13-7-6-8-14-29)41-37(40-35)32-17-11-16-30(23-32)27-19-21-28(22-20-27)33-24-31-15-9-10-18-34(31)38-25(33)3/h4-24H,1-2H2,3H3/b26-12+.

What are the key properties of 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline?

3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline has a molecular weight of 528.66 g/mol, XLogP of 9.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-methylquinoline is sourced from PubChem (CID 144734308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).