2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine

C50H30N4O — CID 176818384

About 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine

2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine (PubChem CID 176818384) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine
• PubChem CID: 176818384
• Molecular Formula: C50H30N4O
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.24
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3cc4c(oc5cccc(-c6ccccc6)c54)c4ccccc34)n2)cc1
• InChI: InChI=1S/C50H30N4O/c1-51-39-26-24-35(25-27-39)48-52-49(38-29-36(32-14-5-2-6-15-32)28-37(30-38)33-16-7-3-8-17-33)54-50(53-48)43-31-44-46-40(34-18-9-4-10-19-34)22-13-23-45(46)55-47(44)42-21-12-11-20-41(42)43/h2-31H
• InChIKey: NXPWHRAQKNAJMN-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 56.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	13.48
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-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine?

The IUPAC name of 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine (CID 176818384) is 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine?

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(-c3cc4c(oc5cccc(-c6ccccc6)c54)c4ccccc34)n2)cc1.

What is the InChIKey of 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine?

The InChIKey is NXPWHRAQKNAJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c1-51-39-26-24-35(25-27-39)48-52-49(38-29-36(32-14-5-2-6-15-32)28-37(30-38)33-16-7-3-8-17-33)54-50(53-48)43-31-44-46-40(34-18-9-4-10-19-34)22-13-23-45(46)55-47(44)42-21-12-11-20-41(42)43/h2-31H.

What are the key properties of 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine?

2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine has a molecular weight of 702.82 g/mol, XLogP of 13.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-(4-isocyanophenyl)-6-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine is sourced from PubChem (CID 176818384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).