4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium

C56H32N12O2Ru — CID 58133355

About 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium (PubChem CID 58133355) has the molecular formula C56H32N12O2Ru and a molecular weight of 1006.02 g/mol. Its IUPAC name is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium.

Molecular Properties

• Compound Name: 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium
• PubChem CID: 58133355
• Molecular Formula: C56H32N12O2Ru
• Molecular Weight: 1006.02 g/mol
• Exact Mass: 1006.18
• IUPAC Name: 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium
• SMILES: O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[Ru].c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
• InChI: InChI=1S/C20H12N4O2.2C18H10N4.Ru/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16;2*1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;/h1-10H,(H,23,24)(H,25,26);2*1-10H
• InChIKey: YJNGSXXWCICQJU-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 194.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.02
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium?

The IUPAC name of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium (CID 58133355) is 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium.

What is the SMILES notation for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium?

The canonical SMILES for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium is O=C(O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.[Ru].c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.

What is the InChIKey of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium?

The InChIKey is YJNGSXXWCICQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2.2C18H10N4.Ru/c25-20(26)12-7-5-11(6-8-12)19-23-17-13-3-1-9-21-15(13)16-14(18(17)24-19)4-2-10-22-16;2*1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;/h1-10H,(H,23,24)(H,25,26);2*1-10H;.

What are the key properties of 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium?

4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium has a molecular weight of 1006.02 g/mol, XLogP of 11.78, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium is sourced from PubChem (CID 58133355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).