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

C31H24N4 — CID 144734563

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

4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline (PubChem CID 144734563) has the molecular formula C31H24N4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline.

Molecular Properties

• Compound Name: 4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline
• PubChem CID: 144734563
• Molecular Formula: C31H24N4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.20
• IUPAC Name: 4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-c3c(C)ncc4ccccc34)c2)n1
• InChI: InChI=1S/C31H24N4/c1-4-12-22(5-2)29-33-30(23-13-7-6-8-14-23)35-31(34-29)25-17-11-16-24(19-25)28-21(3)32-20-26-15-9-10-18-27(26)28/h4-20H,1-2H2,3H3/b22-12+
• InChIKey: MDJGWRWNWRMPRT-WSDLNYQXSA-N
• XLogP: 7.48
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	7.48
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 4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline?

The IUPAC name of 4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline (CID 144734563) is 4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline.

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

The canonical SMILES for 4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-c3c(C)ncc4ccccc34)c2)n1.

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

The InChIKey is MDJGWRWNWRMPRT-WSDLNYQXSA-N. The full InChI is InChI=1S/C31H24N4/c1-4-12-22(5-2)29-33-30(23-13-7-6-8-14-23)35-31(34-29)25-17-11-16-24(19-25)28-21(3)32-20-26-15-9-10-18-27(26)28/h4-20H,1-2H2,3H3/b22-12+.

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

4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline has a molecular weight of 452.56 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline is sourced from PubChem (CID 144734563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).