2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C51H31N3O — CID 166741117

About 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 166741117) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 166741117
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cccc5oc6cc(-c7ccc8ccc9ccccc9c8c7)ccc6c45)n3)cc2)cc1
• InChI: InChI=1S/C51H31N3O/c1-2-9-32(10-3-1)34-17-23-37(24-18-34)49-52-50(41-26-19-33-11-4-5-13-38(33)29-41)54-51(53-49)44-15-8-16-46-48(44)43-28-27-40(31-47(43)55-46)39-25-22-36-21-20-35-12-6-7-14-42(35)45(36)30-39/h1-31H
• InChIKey: IQIWYRFPVHPQNR-UHFFFAOYSA-N
• XLogP: 13.57
• 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	701.83
LogP ≤ 5	13.57
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-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 166741117) is 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cccc5oc6cc(-c7ccc8ccc9ccccc9c8c7)ccc6c45)n3)cc2)cc1.

What is the InChIKey of 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is IQIWYRFPVHPQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-2-9-32(10-3-1)34-17-23-37(24-18-34)49-52-50(41-26-19-33-11-4-5-13-38(33)29-41)54-51(53-49)44-15-8-16-46-48(44)43-28-27-40(31-47(43)55-46)39-25-22-36-21-20-35-12-6-7-14-42(35)45(36)30-39/h1-31H.

What are the key properties of 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166741117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).