2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

C51H32N4O — CID 168802899

About 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 168802899) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 168802899
• Molecular Formula: C51H32N4O
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.26
• IUPAC Name: 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3)cc1OC2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C51H32N4O/c1-52-43-27-29-46-45(33-43)44-28-26-38(32-47(44)56-51(46,41-20-7-3-8-21-41)42-22-9-4-10-23-42)37-18-13-19-39(31-37)49-53-48(35-15-5-2-6-16-35)54-50(55-49)40-25-24-34-14-11-12-17-36(34)30-40/h2-33H
• InChIKey: QUTTURUIIMWLRC-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 52.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	12.59
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-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (CID 168802899) is 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3)cc1OC2(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The InChIKey is QUTTURUIIMWLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c1-52-43-27-29-46-45(33-43)44-28-26-38(32-47(44)56-51(46,41-20-7-3-8-21-41)42-22-9-4-10-23-42)37-18-13-19-39(31-37)49-53-48(35-15-5-2-6-16-35)54-50(55-49)40-25-24-34-14-11-12-17-36(34)30-40/h2-33H.

What are the key properties of 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 716.84 g/mol, XLogP of 12.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9-isocyano-6,6-diphenylbenzo[c]chromen-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168802899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).