2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C39H22ClN3O — CID 155378825

About 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 155378825) has the molecular formula C39H22ClN3O and a molecular weight of 584.08 g/mol. Its IUPAC name is 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 155378825
• Molecular Formula: C39H22ClN3O
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.15
• IUPAC Name: 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• SMILES: Clc1cccc2c1oc1ccc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(ccc7ccccc76)c5)n4)cc3c12
• InChI: InChI=1S/C39H22ClN3O/c40-33-12-6-11-31-35-32-22-28(16-14-24(32)18-20-34(35)44-36(31)33)39-42-37(25-8-2-1-3-9-25)41-38(43-39)27-17-19-30-26(21-27)15-13-23-7-4-5-10-29(23)30/h1-22H
• InChIKey: NQHSSVBCEWWURW-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	10.89
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-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 155378825) is 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is Clc1cccc2c1oc1ccc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(ccc7ccccc76)c5)n4)cc3c12.

What is the InChIKey of 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The InChIKey is NQHSSVBCEWWURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22ClN3O/c40-33-12-6-11-31-35-32-22-28(16-14-24(32)18-20-34(35)44-36(31)33)39-42-37(25-8-2-1-3-9-25)41-38(43-39)27-17-19-30-26(21-27)15-13-23-7-4-5-10-29(23)30/h1-22H.

What are the key properties of 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 584.08 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-chloronaphtho[2,1-b][1]benzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 155378825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).