2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)

C57H42N8O2Ru+6 — CID 71767861

About 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)

2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+) (PubChem CID 71767861) has the molecular formula C57H42N8O2Ru+6 and a molecular weight of 972.09 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+).

Molecular Properties

• Compound Name: 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)
• PubChem CID: 71767861
• Molecular Formula: C57H42N8O2Ru+6
• Molecular Weight: 972.09 g/mol
• Exact Mass: 972.24
• IUPAC Name: 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)
• SMILES: CC(C)(C)c1ccc(-n2c(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)nc3c4cccnc4c4ncccc4c32)cc1.[Ru+6].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C37H26N4O2.2C10H8N2.Ru/c1-37(2,3)22-13-15-23(16-14-22)41-33-28-11-7-19-39-31(28)30-27(10-6-18-38-30)32(33)40-36(41)21-12-17-26-29(20-21)35(43)25-9-5-4-8-24(25)34(26)42;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h4-20H,1-3H3;2*1-8H;/q;;;+6
• InChIKey: LLZOWDZCYRPUFJ-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 129.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.09
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)?

The IUPAC name of 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+) (CID 71767861) is 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+).

What is the SMILES notation for 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)?

The canonical SMILES for 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+) is CC(C)(C)c1ccc(-n2c(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)nc3c4cccnc4c4ncccc4c32)cc1.[Ru+6].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)?

The InChIKey is LLZOWDZCYRPUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O2.2C10H8N2.Ru/c1-37(2,3)22-13-15-23(16-14-22)41-33-28-11-7-19-39-31(28)30-27(10-6-18-38-30)32(33)40-36(41)21-12-17-26-29(20-21)35(43)25-9-5-4-8-24(25)34(26)42;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h4-20H,1-3H3;2*1-8H;/q;;;+6.

What are the key properties of 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)?

2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+) has a molecular weight of 972.09 g/mol, XLogP of 12.15, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+) is sourced from PubChem (CID 71767861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).