2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine

C45H26ClN3O — CID 167348113

About 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine

2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 167348113) has the molecular formula C45H26ClN3O and a molecular weight of 660.18 g/mol. Its IUPAC name is 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167348113
• Molecular Formula: C45H26ClN3O
• Molecular Weight: 660.18 g/mol
• Exact Mass: 659.18
• IUPAC Name: 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: Clc1c2ccccc2c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)c2oc3ccccc3c12
• InChI: InChI=1S/C45H26ClN3O/c46-41-36-15-7-6-14-35(36)40(42-39(41)37-16-8-9-17-38(37)50-42)45-48-43(30-21-18-28(19-22-30)27-10-2-1-3-11-27)47-44(49-45)32-24-25-34-31(26-32)23-20-29-12-4-5-13-33(29)34/h1-26H
• InChIKey: OMNKCCXMDQTXPV-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.18
LogP ≤ 5	12.55
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-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine (CID 167348113) is 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine is Clc1c2ccccc2c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)c2oc3ccccc3c12.

What is the InChIKey of 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is OMNKCCXMDQTXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26ClN3O/c46-41-36-15-7-6-14-35(36)40(42-39(41)37-16-8-9-17-38(37)50-42)45-48-43(30-21-18-28(19-22-30)27-10-2-1-3-11-27)47-44(49-45)32-24-25-34-31(26-32)23-20-29-12-4-5-13-33(29)34/h1-26H.

What are the key properties of 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine?

2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 660.18 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(11-chloronaphtho[2,3-b][1]benzofuran-6-yl)-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167348113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).