2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine

C59H37FN4O — CID 168802632

About 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine

2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 168802632) has the molecular formula C59H37FN4O and a molecular weight of 836.97 g/mol. Its IUPAC name is 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 168802632
• Molecular Formula: C59H37FN4O
• Molecular Weight: 836.97 g/mol
• Exact Mass: 836.30
• IUPAC Name: 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4cc(F)cc(-c5ccc6c(c5)OC(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C59H37FN4O/c1-61-49-31-28-39(29-32-49)41-18-15-19-43(34-41)56-62-57(64-58(63-56)53-26-12-11-24-50(53)40-16-5-2-6-17-40)45-35-44(36-48(60)37-45)42-30-33-52-51-25-13-14-27-54(51)59(65-55(52)38-42,46-20-7-3-8-21-46)47-22-9-4-10-23-47/h2-38H
• InChIKey: FBFVNKNPRPGLMZ-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 52.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.97
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine (CID 168802632) is 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1ccc(-c2cccc(-c3nc(-c4cc(F)cc(-c5ccc6c(c5)OC(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is FBFVNKNPRPGLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37FN4O/c1-61-49-31-28-39(29-32-49)41-18-15-19-43(34-41)56-62-57(64-58(63-56)53-26-12-11-24-50(53)40-16-5-2-6-17-40)45-35-44(36-48(60)37-45)42-30-33-52-51-25-13-14-27-54(51)59(65-55(52)38-42,46-20-7-3-8-21-46)47-22-9-4-10-23-47/h2-38H.

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

2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 836.97 g/mol, XLogP of 14.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-4-[3-(4-isocyanophenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168802632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).