2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine

C53H31N3O — CID 167403122

About 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine

2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 167403122) has the molecular formula C53H31N3O and a molecular weight of 725.85 g/mol. Its IUPAC name is 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 167403122
• Molecular Formula: C53H31N3O
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.25
• IUPAC Name: 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3ccc(-c4ccc5ccccc5c4)c4oc5cc6ccccc6cc5c34)n2)cc1
• InChI: InChI=1S/C53H31N3O/c1-2-12-34(13-3-1)51-54-52(40-22-23-42-38(29-40)21-25-44-41-17-9-8-11-33(41)20-24-45(42)44)56-53(55-51)46-27-26-43(39-19-18-32-10-4-5-14-35(32)28-39)50-49(46)47-30-36-15-6-7-16-37(36)31-48(47)57-50/h1-31H
• InChIKey: UCABULVVHDPDDG-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	14.20
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-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 167403122) is 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3ccc(-c4ccc5ccccc5c4)c4oc5cc6ccccc6cc5c34)n2)cc1.

What is the InChIKey of 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is UCABULVVHDPDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O/c1-2-12-34(13-3-1)51-54-52(40-22-23-42-38(29-40)21-25-44-41-17-9-8-11-33(41)20-24-45(42)44)56-53(55-51)46-27-26-43(39-19-18-32-10-4-5-14-35(32)28-39)50-49(46)47-30-36-15-6-7-16-37(36)31-48(47)57-50/h1-31H.

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

2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 725.85 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chrysen-2-yl-4-(4-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167403122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).