2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine

C51H33N3O — CID 170145553

About 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine

2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine (PubChem CID 170145553) has the molecular formula C51H33N3O and a molecular weight of 703.85 g/mol. Its IUPAC name is 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine
• PubChem CID: 170145553
• Molecular Formula: C51H33N3O
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.26
• IUPAC Name: 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine
• SMILES: C1=CC(c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)C(c2cccc3oc4ccccc4c23)C=C1
• InChI: InChI=1S/C51H33N3O/c1-2-12-36-30-37(26-22-32(36)10-1)33-20-24-35(25-21-33)49-52-50(39-28-29-41-38(31-39)27-23-34-11-3-4-13-40(34)41)54-51(53-49)44-15-6-5-14-42(44)43-17-9-19-47-48(43)45-16-7-8-18-46(45)55-47/h1-31,42,44H
• InChIKey: SEPNKPICQIUICK-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	13.23
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-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine?

The IUPAC name of 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine (CID 170145553) is 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine?

The canonical SMILES for 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine is C1=CC(c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)C(c2cccc3oc4ccccc4c23)C=C1.

What is the InChIKey of 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine?

The InChIKey is SEPNKPICQIUICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O/c1-2-12-36-30-37(26-22-32(36)10-1)33-20-24-35(25-21-33)49-52-50(39-28-29-41-38(31-39)27-23-34-11-3-4-13-40(34)41)54-51(53-49)44-15-6-5-14-42(44)43-17-9-19-47-48(43)45-16-7-8-18-46(45)55-47/h1-31,42,44H.

What are the key properties of 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine?

2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine has a molecular weight of 703.85 g/mol, XLogP of 13.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine is sourced from PubChem (CID 170145553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).