2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline

C51H32N2 — CID 167411854

About 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline

2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 167411854) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 167411854
• Molecular Formula: C51H32N2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.26
• IUPAC Name: 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• SMILES: Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc8cc(-c9ccc%10ccc%11cccnc%11c%10n9)ccc8c7)ccc6c45)c3c12
• InChI: InChI=1S/C51H32N2/c1-31-6-2-7-32-13-14-34-9-4-12-45(49(34)47(31)32)44-11-3-8-33-15-21-41-29-40(23-25-43(41)48(33)44)37-18-19-39-30-42(22-20-38(39)28-37)46-26-24-36-17-16-35-10-5-27-52-50(35)51(36)53-46/h2-30H,1H3
• InChIKey: IYGZPLJIBYMGGX-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline (CID 167411854) is 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline is Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc8cc(-c9ccc%10ccc%11cccnc%11c%10n9)ccc8c7)ccc6c45)c3c12.

What is the InChIKey of 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The InChIKey is IYGZPLJIBYMGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2/c1-31-6-2-7-32-13-14-34-9-4-12-45(49(34)47(31)32)44-11-3-8-33-15-21-41-29-40(23-25-43(41)48(33)44)37-18-19-39-30-42(22-20-38(39)28-37)46-26-24-36-17-16-35-10-5-27-52-50(35)51(36)53-46/h2-30H,1H3.

What are the key properties of 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 672.83 g/mol, XLogP of 13.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 167411854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).