2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline

C43H27N3 — CID 166568774

About 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline

2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline (PubChem CID 166568774) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 166568774
• Molecular Formula: C43H27N3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3c(n2)c(-c2cccc(-c4ccc5ccc6cccnc6c5n4)c2)cc2ccccc23)cc1
• InChI: InChI=1S/C43H27N3/c1-3-11-28(12-4-1)36-27-39(29-13-5-2-6-14-29)46-43-37(26-33-15-7-8-19-35(33)40(36)43)32-16-9-17-34(25-32)38-23-22-31-21-20-30-18-10-24-44-41(30)42(31)45-38/h1-27H
• InChIKey: SDTWFVYGZMYAQS-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline (CID 166568774) is 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2cc(-c3ccccc3)c3c(n2)c(-c2cccc(-c4ccc5ccc6cccnc6c5n4)c2)cc2ccccc23)cc1.

What is the InChIKey of 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline?

The InChIKey is SDTWFVYGZMYAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-3-11-28(12-4-1)36-27-39(29-13-5-2-6-14-29)46-43-37(26-33-15-7-8-19-35(33)40(36)43)32-16-9-17-34(25-32)38-23-22-31-21-20-30-18-10-24-44-41(30)42(31)45-38/h1-27H.

What are the key properties of 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline?

2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline has a molecular weight of 585.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 166568774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).