2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine

C55H33N3O — CID 166741738

About 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine

2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 166741738) has the molecular formula C55H33N3O and a molecular weight of 751.89 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 166741738
• Molecular Formula: C55H33N3O
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.26
• IUPAC Name: 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc2cc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc8ccccc8c8ccccc78)n6)cc5)c34)ccc2c1
• InChI: InChI=1S/C55H33N3O/c1-3-12-38-30-40(26-20-34(38)10-1)41-28-29-48-51(33-41)59-50-19-9-18-45(52(48)50)36-22-24-37(25-23-36)53-56-54(43-27-21-35-11-2-4-13-39(35)31-43)58-55(57-53)49-32-42-14-5-6-15-44(42)46-16-7-8-17-47(46)49/h1-33H
• InChIKey: MFIVOOLQXTYBBZ-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	14.72
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-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (CID 166741738) is 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is c1ccc2cc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc8ccccc8c8ccccc78)n6)cc5)c34)ccc2c1.

What is the InChIKey of 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The InChIKey is MFIVOOLQXTYBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3O/c1-3-12-38-30-40(26-20-34(38)10-1)41-28-29-48-51(33-41)59-50-19-9-18-45(52(48)50)36-22-24-37(25-23-36)53-56-54(43-27-21-35-11-2-4-13-39(35)31-43)58-55(57-53)49-32-42-14-5-6-15-44(42)46-16-7-8-17-47(46)49/h1-33H.

What are the key properties of 2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

2-naphthalen-2-yl-4-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 751.89 g/mol, XLogP of 14.72, 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-[4-(7-naphthalen-2-yldibenzofuran-1-yl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 166741738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).