7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline

C37H24N4 — CID 138662447

About 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline

7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 138662447) has the molecular formula C37H24N4 and a molecular weight of 524.63 g/mol. Its IUPAC name is 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 138662447
• Molecular Formula: C37H24N4
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.20
• IUPAC Name: 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline
• SMILES: Cc1ccnc2c1ccc1ccc(-c3cccc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)c3)nc12
• InChI: InChI=1S/C37H24N4/c1-23-16-19-40-36-30(23)14-12-24-13-15-33(41-35(24)36)28-9-3-7-26(21-28)25-6-2-8-27(20-25)32-22-29-10-4-17-38-34(29)37-31(32)11-5-18-39-37/h2-22H,1H3
• InChIKey: XZMZNPSOPWETPT-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	9.19
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 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline (CID 138662447) is 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline is Cc1ccnc2c1ccc1ccc(-c3cccc(-c4cccc(-c5cc6cccnc6c6ncccc56)c4)c3)nc12.

What is the InChIKey of 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline?

The InChIKey is XZMZNPSOPWETPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4/c1-23-16-19-40-36-30(23)14-12-24-13-15-33(41-35(24)36)28-9-3-7-26(21-28)25-6-2-8-27(20-25)32-22-29-10-4-17-38-34(29)37-31(32)11-5-18-39-37/h2-22H,1H3.

What are the key properties of 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline?

7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 524.63 g/mol, XLogP of 9.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 138662447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).