2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine

C48H35N3 — CID 139518001

About 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine

2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine (PubChem CID 139518001) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 139518001
• Molecular Formula: C48H35N3
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.28
• IUPAC Name: 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
• SMILES: C=CCc1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C48H35N3/c1-2-12-34-19-21-36(22-20-34)37-23-25-38(26-24-37)44-31-43(35-13-6-3-7-14-35)32-45(33-44)39-27-29-42(30-28-39)48-50-46(40-15-8-4-9-16-40)49-47(51-48)41-17-10-5-11-18-41/h2-11,13-33H,1,12H2
• InChIKey: BLHLFXNXPYGBCY-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine (CID 139518001) is 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine is C=CCc1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)cc2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine?

The InChIKey is BLHLFXNXPYGBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-2-12-34-19-21-36(22-20-34)37-23-25-38(26-24-37)44-31-43(35-13-6-3-7-14-35)32-45(33-44)39-27-29-42(30-28-39)48-50-46(40-15-8-4-9-16-40)49-47(51-48)41-17-10-5-11-18-41/h2-11,13-33H,1,12H2.

What are the key properties of 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine has a molecular weight of 653.83 g/mol, XLogP of 12.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[4-[3-phenyl-5-[4-(4-prop-2-enylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 139518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).