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

C49H31N7 — CID 176848011

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

2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 176848011) has the molecular formula C49H31N7 and a molecular weight of 717.84 g/mol. Its IUPAC name is 2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 176848011
• Molecular Formula: C49H31N7
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.26
• IUPAC Name: 2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C49H31N7/c1-50-39-29-26-33(27-30-39)41-31-28-38(32-43(41)49-55-46(36-20-10-4-11-21-36)52-47(56-49)37-22-12-5-13-23-37)40-24-14-15-25-42(40)48-53-44(34-16-6-2-7-17-34)51-45(54-48)35-18-8-3-9-19-35/h2-32H
• InChIKey: MNVRUHCJGUGKQI-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 81.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	11.94
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 176848011) is 2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is MNVRUHCJGUGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7/c1-50-39-29-26-33(27-30-39)41-31-28-38(32-43(41)49-55-46(36-20-10-4-11-21-36)52-47(56-49)37-22-12-5-13-23-37)40-24-14-15-25-42(40)48-53-44(34-16-6-2-7-17-34)51-45(54-48)35-18-8-3-9-19-35/h2-32H.

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

2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 717.84 g/mol, XLogP of 11.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176848011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).