2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine

C55H35N7 — CID 176848004

About 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 176848004) has the molecular formula C55H35N7 and a molecular weight of 793.93 g/mol. Its IUPAC name is 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 176848004
• Molecular Formula: C55H35N7
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.30
• IUPAC Name: 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3ccc(-c4ccccc4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C55H35N7/c1-56-45-29-17-28-42(34-45)44-31-33-47(54-59-50(38-20-9-3-10-21-38)57-51(60-54)39-22-11-4-12-23-39)48(35-44)46-32-30-43(37-18-7-2-8-19-37)36-49(46)55-61-52(40-24-13-5-14-25-40)58-53(62-55)41-26-15-6-16-27-41/h2-36H
• InChIKey: OUFIVEPGPSJXJI-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 81.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 176848004) is 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-c3ccc(-c4ccccc4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

What is the InChIKey of 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is OUFIVEPGPSJXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N7/c1-56-45-29-17-28-42(34-45)44-31-33-47(54-59-50(38-20-9-3-10-21-38)57-51(60-54)39-22-11-4-12-23-39)48(35-44)46-32-30-43(37-18-7-2-8-19-37)36-49(46)55-61-52(40-24-13-5-14-25-40)58-53(62-55)41-26-15-6-16-27-41/h2-36H.

What are the key properties of 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?

2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 793.93 g/mol, XLogP of 13.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176848004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).