2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C51H31N3O — CID 171731269

About 2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 171731269) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 171731269
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6cccc7oc8ccccc8c67)cc5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C51H31N3O/c1-3-15-32(16-4-1)49-52-50(33-17-5-2-6-18-33)54-51(53-49)35-20-13-19-34(29-35)42-30-44-39-24-10-9-23-38(39)43(31-45(44)37-22-8-7-21-36(37)42)40-26-14-28-47-48(40)41-25-11-12-27-46(41)55-47/h1-31H
• InChIKey: UPQPFCIFLYICMK-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-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 171731269) is 2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6ccccc6c(-c6cccc7oc8ccccc8c67)cc5c5ccccc45)c3)n2)cc1.

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

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

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

2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-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-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 171731269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).