2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline

C54H32N4 — CID 59010533

About 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline

2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 59010533) has the molecular formula C54H32N4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 59010533
• Molecular Formula: C54H32N4
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.26
• IUPAC Name: 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc2cc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8ccc9ccc(-c%10ccc%11ccccc%11c%10)nc9c8n7)c7ccccc67)nc5c4n3)ccc2c1
• InChI: InChI=1S/C54H32N4/c1-3-9-39-31-41(19-13-33(39)7-1)47-27-21-35-15-17-37-23-29-49(57-53(37)51(35)55-47)45-25-26-46(44-12-6-5-11-43(44)45)50-30-24-38-18-16-36-22-28-48(56-52(36)54(38)58-50)42-20-14-34-8-2-4-10-40(34)32-42/h1-32H
• InChIKey: OCAPIRWNJXDTQS-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	14.01
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-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 59010533) is 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline is c1ccc2cc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8ccc9ccc(-c%10ccc%11ccccc%11c%10)nc9c8n7)c7ccccc67)nc5c4n3)ccc2c1.

What is the InChIKey of 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is OCAPIRWNJXDTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4/c1-3-9-39-31-41(19-13-33(39)7-1)47-27-21-35-15-17-37-23-29-49(57-53(37)51(35)55-47)45-25-26-46(44-12-6-5-11-43(44)45)50-30-24-38-18-16-36-22-28-48(56-52(36)54(38)58-50)42-20-14-34-8-2-4-10-40(34)32-42/h1-32H.

What are the key properties of 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 736.88 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-9-[4-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 59010533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).