7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline

C42H24N4 — CID 134559393

About 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline

7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline (PubChem CID 134559393) has the molecular formula C42H24N4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 134559393
• Molecular Formula: C42H24N4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.20
• IUPAC Name: 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
• SMILES: c1cnc2c(c1)cc(-c1ccc3c(ccc4cc(-c5c6ccccc6nc6c5ccc5cccnc56)ccc43)c1)c1cccnc12
• InChI: InChI=1S/C42H24N4/c1-2-10-37-34(8-1)38(35-18-13-25-6-3-19-43-39(25)42(35)46-37)29-15-17-32-27(23-29)12-11-26-22-28(14-16-31(26)32)36-24-30-7-4-20-44-40(30)41-33(36)9-5-21-45-41/h1-24H
• InChIKey: RITHSKYHTHDXSO-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline (CID 134559393) is 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline is c1cnc2c(c1)cc(-c1ccc3c(ccc4cc(-c5c6ccccc6nc6c5ccc5cccnc56)ccc43)c1)c1cccnc12.

What is the InChIKey of 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline?

The InChIKey is RITHSKYHTHDXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4/c1-2-10-37-34(8-1)38(35-18-13-25-6-3-19-43-39(25)42(35)46-37)29-15-17-32-27(23-29)12-11-26-22-28(14-16-31(26)32)36-24-30-7-4-20-44-40(30)41-33(36)9-5-21-45-41/h1-24H.

What are the key properties of 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline?

7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline has a molecular weight of 584.68 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(1,10-phenanthrolin-5-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).