2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine

C53H33N3O — CID 164798054

About 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine

2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine (PubChem CID 164798054) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
• PubChem CID: 164798054
• Molecular Formula: C53H33N3O
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.26
• IUPAC Name: 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6cccc(-c7ccccc7)c6)c45)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C53H33N3O/c1-3-14-34(15-4-1)36-19-11-21-38(30-36)43-26-13-27-48-50(43)46-29-28-41(33-49(46)57-48)52-54-51(40-22-12-20-37(31-40)35-16-5-2-6-17-35)55-53(56-52)47-32-39-18-7-8-23-42(39)44-24-9-10-25-45(44)47/h1-33H
• InChIKey: FCZHGGNQFLEWEE-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	14.08
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-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The IUPAC name of 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine (CID 164798054) is 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine.

What is the SMILES notation for 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The canonical SMILES for 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6cccc(-c7ccccc7)c6)c45)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1.

What is the InChIKey of 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The InChIKey is FCZHGGNQFLEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-3-14-34(15-4-1)36-19-11-21-38(30-36)43-26-13-27-48-50(43)46-29-28-41(33-49(46)57-48)52-54-51(40-22-12-20-37(31-40)35-16-5-2-6-17-35)55-53(56-52)47-32-39-18-7-8-23-42(39)44-24-9-10-25-45(44)47/h1-33H.

What are the key properties of 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine has a molecular weight of 727.87 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine is sourced from PubChem (CID 164798054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).