2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine

C51H32N4O — CID 166031492

About 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine

2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine (PubChem CID 166031492) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine
• PubChem CID: 166031492
• Molecular Formula: C51H32N4O
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.26
• IUPAC Name: 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)c3)nc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C51H32N4O/c1-52-41-29-26-35(27-30-41)48-53-49(55-50(54-48)43-23-13-15-34-14-8-9-22-42(34)43)38-17-12-16-36(32-38)37-28-31-47-45(33-37)51(39-18-4-2-5-19-39,40-20-6-3-7-21-40)44-24-10-11-25-46(44)56-47/h2-33H
• InChIKey: JZOWGXGUXPVVHJ-UHFFFAOYSA-N
• XLogP: 12.73
• 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	12.73
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-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine?

The IUPAC name of 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine (CID 166031492) is 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)c3)nc(-c3cccc4ccccc34)n2)cc1.

What is the InChIKey of 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine?

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

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

2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine has a molecular weight of 716.84 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 166031492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).