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

C37H28N4 — CID 144734375

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

4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline (PubChem CID 144734375) has the molecular formula C37H28N4 and a molecular weight of 528.66 g/mol. Its IUPAC name is 4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline
• PubChem CID: 144734375
• Molecular Formula: C37H28N4
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.23
• IUPAC Name: 4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4c(C)ncc5ccccc45)cc3)cc2)n1
• InChI: InChI=1S/C37H28N4/c1-4-11-26(5-2)35-39-36(30-12-7-6-8-13-30)41-37(40-35)31-22-18-28(19-23-31)27-16-20-29(21-17-27)34-25(3)38-24-32-14-9-10-15-33(32)34/h4-24H,1-2H2,3H3/b26-11+
• InChIKey: SJRVTXPQKDCQRF-KBKYJPHKSA-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 4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline?

The IUPAC name of 4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline (CID 144734375) is 4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline.

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

The canonical SMILES for 4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4c(C)ncc5ccccc45)cc3)cc2)n1.

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

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

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

4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline 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 4-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-methylisoquinoline is sourced from PubChem (CID 144734375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).