2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine

C51H31N3O — CID 160755193

About 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine

2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine (PubChem CID 160755193) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 160755193
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6ccc7cccc(-c8ccccc8)c7c6c5c4)cc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C51H31N3O/c1-3-11-33(12-4-1)40-17-9-15-35-26-27-36-25-23-34-24-30-39(31-43(34)47(36)46(35)40)32-21-28-38(29-22-32)50-52-49(37-13-5-2-6-14-37)53-51(54-50)42-18-10-20-45-48(42)41-16-7-8-19-44(41)55-45/h1-31H
• InChIKey: NVCATSZXYUAPPS-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-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine (CID 160755193) is 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6ccc7cccc(-c8ccccc8)c7c6c5c4)cc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine?

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

What are the key properties of 2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine?

2-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-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-dibenzofuran-1-yl-4-phenyl-6-[4-(12-phenylbenzo[c]phenanthren-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 160755193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).