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

C48H34N6 — CID 145390977

About 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

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 (PubChem CID 145390977) has the molecular formula C48H34N6 and a molecular weight of 694.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145390977
• Molecular Formula: C48H34N6
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.28
• IUPAC Name: 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
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cc2)n1
• InChI: InChI=1S/C48H34N6/c1-3-14-33(4-2)43-49-44(38-15-8-5-9-16-38)52-47(50-43)41-29-25-36(26-30-41)34-21-23-35(24-22-34)37-27-31-42(32-28-37)48-53-45(39-17-10-6-11-18-39)51-46(54-48)40-19-12-7-13-20-40/h3-32H,1-2H2/b33-14+
• InChIKey: WCQNMMXNEZAQSO-ZHSUKTGHSA-N
• XLogP: 11.48
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)cc2)n1.

What is the InChIKey of 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?

The InChIKey is WCQNMMXNEZAQSO-ZHSUKTGHSA-N. The full InChI is InChI=1S/C48H34N6/c1-3-14-33(4-2)43-49-44(38-15-8-5-9-16-38)52-47(50-43)41-29-25-36(26-30-41)34-21-23-35(24-22-34)37-27-31-42(32-28-37)48-53-45(39-17-10-6-11-18-39)51-46(54-48)40-19-12-7-13-20-40/h3-32H,1-2H2/b33-14+.

What are the key properties of 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?

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 has a molecular weight of 694.84 g/mol, XLogP of 11.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 145390977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).