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

C49H31N7O — CID 161050070

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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 161050070) has the molecular formula C49H31N7O and a molecular weight of 733.84 g/mol. Its IUPAC name is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 161050070
• Molecular Formula: C49H31N7O
• Molecular Weight: 733.84 g/mol
• Exact Mass: 733.26
• IUPAC Name: 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(Oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1
• InChI: InChI=1S/C49H31N7O/c1-50-43-26-12-11-25-42(43)33-27-29-37(30-28-33)47-52-46(36-19-9-4-10-20-36)55-49(56-47)39-22-14-24-41(32-39)57-40-23-13-21-38(31-40)48-53-44(34-15-5-2-6-16-34)51-45(54-48)35-17-7-3-8-18-35/h2-32H
• InChIKey: KOYYGPUWVZKSOM-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 90.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.84
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 161050070) is 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(Oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1.

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

The InChIKey is KOYYGPUWVZKSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7O/c1-50-43-26-12-11-25-42(43)33-27-29-37(30-28-33)47-52-46(36-19-9-4-10-20-36)55-49(56-47)39-22-14-24-41(32-39)57-40-23-13-21-38(31-40)48-53-44(34-15-5-2-6-16-34)51-45(54-48)35-17-7-3-8-18-35/h2-32H.

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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 733.84 g/mol, XLogP of 12.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 161050070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).