2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

C39H23N3O — CID 174365013

About 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 174365013) has the molecular formula C39H23N3O and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 174365013
• Molecular Formula: C39H23N3O
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3c5ccccc5ccc43)nc(-c3ccc4ccc5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C39H23N3O/c1-2-10-27(11-3-1)37-40-38(28-17-16-26-15-14-24-8-4-6-12-30(24)34(26)22-28)42-39(41-37)29-19-20-32-33-21-18-25-9-5-7-13-31(25)36(33)43-35(32)23-29/h1-23H
• InChIKey: WHODKGOBCNYZTG-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (CID 174365013) is 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)oc3c5ccccc5ccc43)nc(-c3ccc4ccc5ccccc5c4c3)n2)cc1.

What is the InChIKey of 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?

The InChIKey is WHODKGOBCNYZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O/c1-2-10-27(11-3-1)37-40-38(28-17-16-26-15-14-24-8-4-6-12-30(24)34(26)22-28)42-39(41-37)29-19-20-32-33-21-18-25-9-5-7-13-31(25)36(33)43-35(32)23-29/h1-23H.

What are the key properties of 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?

2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine has a molecular weight of 549.63 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphtho[1,2-b][1]benzofuran-9-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 174365013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).