2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine

C46H29N3O — CID 170927092

About 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine

2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine (PubChem CID 170927092) has the molecular formula C46H29N3O and a molecular weight of 639.76 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 170927092
• Molecular Formula: C46H29N3O
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.23
• IUPAC Name: 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(Cc3cccc4oc5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5c34)nc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C46H29N3O/c1-2-11-31(12-3-1)45-47-43(48-46(49-45)37-20-17-29-9-4-5-13-32(29)26-37)28-36-14-8-16-42-44(36)40-27-34(22-24-41(40)50-42)33-21-23-39-35(25-33)19-18-30-10-6-7-15-38(30)39/h1-27H,28H2
• InChIKey: FQHWHIOQUMZJAB-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	11.82
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-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine (CID 170927092) is 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(Cc3cccc4oc5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5c34)nc(-c3ccc4ccccc4c3)n2)cc1.

What is the InChIKey of 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine?

The InChIKey is FQHWHIOQUMZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O/c1-2-11-31(12-3-1)45-47-43(48-46(49-45)37-20-17-29-9-4-5-13-32(29)26-37)28-36-14-8-16-42-44(36)40-27-34(22-24-41(40)50-42)33-21-23-39-35(25-33)19-18-30-10-6-7-15-38(30)39/h1-27H,28H2.

What are the key properties of 2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine?

2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine has a molecular weight of 639.76 g/mol, XLogP of 11.82, 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-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170927092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).