2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline

C56H36N4 — CID 59010407

About 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline

2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 59010407) has the molecular formula C56H36N4 and a molecular weight of 764.93 g/mol. Its IUPAC name is 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 59010407
• Molecular Formula: C56H36N4
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.29
• IUPAC Name: 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• SMILES: Cc1ccc(-c2ccc3ccc4ccc(-c5ccc6ccc(-c7ccc8ccc9ccc(-c%10ccc(C)c%11ccccc%10%11)nc9c8n7)cc6c5)nc4c3n2)c2ccccc12
• InChI: InChI=1S/C56H36N4/c1-33-11-25-47(45-9-5-3-7-43(33)45)51-29-23-38-17-15-36-21-27-49(57-53(36)55(38)59-51)40-19-13-35-14-20-41(32-42(35)31-40)50-28-22-37-16-18-39-24-30-52(60-56(39)54(37)58-50)48-26-12-34(2)44-8-4-6-10-46(44)48/h3-32H,1-2H3
• InChIKey: ZMVOXPWHCVRYEW-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	14.62
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-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (CID 59010407) is 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is Cc1ccc(-c2ccc3ccc4ccc(-c5ccc6ccc(-c7ccc8ccc9ccc(-c%10ccc(C)c%11ccccc%10%11)nc9c8n7)cc6c5)nc4c3n2)c2ccccc12.

What is the InChIKey of 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The InChIKey is ZMVOXPWHCVRYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4/c1-33-11-25-47(45-9-5-3-7-43(33)45)51-29-23-38-17-15-36-21-27-49(57-53(36)55(38)59-51)40-19-13-35-14-20-41(32-42(35)31-40)50-28-22-37-16-18-39-24-30-52(60-56(39)54(37)58-50)48-26-12-34(2)44-8-4-6-10-46(44)48/h3-32H,1-2H3.

What are the key properties of 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 764.93 g/mol, XLogP of 14.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylnaphthalen-1-yl)-9-[7-[9-(4-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 59010407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).