2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine

C27H22N4 — CID 144734447

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine

2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 144734447) has the molecular formula C27H22N4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 144734447
• Molecular Formula: C27H22N4
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.18
• IUPAC Name: 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(C)nc3)c2)n1
• InChI: InChI=1S/C27H22N4/c1-4-10-20(5-2)25-29-26(21-11-7-6-8-12-21)31-27(30-25)23-14-9-13-22(17-23)24-16-15-19(3)28-18-24/h4-18H,1-2H2,3H3/b20-10+
• InChIKey: QDYMDSOQYAMFDC-KEBDBYFISA-N
• XLogP: 6.33
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	6.33
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 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine (CID 144734447) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-c3ccc(C)nc3)c2)n1.

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

The InChIKey is QDYMDSOQYAMFDC-KEBDBYFISA-N. The full InChI is InChI=1S/C27H22N4/c1-4-10-20(5-2)25-29-26(21-11-7-6-8-12-21)31-27(30-25)23-14-9-13-22(17-23)24-16-15-19(3)28-18-24/h4-18H,1-2H2,3H3/b20-10+.

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

2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 402.50 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[3-(6-methyl-3-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 144734447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).