2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline

C47H29N3 — CID 134167787

About 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline

2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline (PubChem CID 134167787) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline
• PubChem CID: 134167787
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline
• SMILES: c1cc(-c2ccc3ccc4ccc(-c5cccc(-c6c7ccccc7nc7ccccc67)c5)nc4c3n2)cc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C47H29N3/c1-2-16-37-30(10-1)11-9-19-38(37)33-12-7-13-34(28-33)41-26-24-31-22-23-32-25-27-42(50-47(32)46(31)49-41)35-14-8-15-36(29-35)45-39-17-3-5-20-43(39)48-44-21-6-4-18-40(44)45/h1-29H
• InChIKey: ZSBFNQFUEFIPAS-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline?

The IUPAC name of 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline (CID 134167787) is 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline.

What is the SMILES notation for 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline?

The canonical SMILES for 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline is c1cc(-c2ccc3ccc4ccc(-c5cccc(-c6c7ccccc7nc7ccccc67)c5)nc4c3n2)cc(-c2cccc3ccccc23)c1.

What is the InChIKey of 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline?

The InChIKey is ZSBFNQFUEFIPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-16-37-30(10-1)11-9-19-38(37)33-12-7-13-34(28-33)41-26-24-31-22-23-32-25-27-42(50-47(32)46(31)49-41)35-14-8-15-36(29-35)45-39-17-3-5-20-43(39)48-44-21-6-4-18-40(44)45/h1-29H.

What are the key properties of 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline?

2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline has a molecular weight of 635.77 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acridin-9-ylphenyl)-9-(3-naphthalen-1-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 134167787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).