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

C49H31N7 — CID 158728702

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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 158728702) has the molecular formula C49H31N7 and a molecular weight of 717.84 g/mol. Its IUPAC name is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 158728702
• Molecular Formula: C49H31N7
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.26
• IUPAC Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)n1
• InChI: InChI=1S/C49H31N7/c1-50-43-26-12-11-25-42(43)49-55-46(37-29-27-34(28-30-37)33-15-5-2-6-16-33)54-48(56-49)41-24-14-22-39(32-41)38-21-13-23-40(31-38)47-52-44(35-17-7-3-8-18-35)51-45(53-47)36-19-9-4-10-20-36/h2-32H
• InChIKey: GJZMVUMQMQNMMP-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-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 158728702) is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)n1.

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

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

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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-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-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 158728702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).