bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid

C62H41F2IrN5O4-2 — CID 139244557

About bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid

bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid (PubChem CID 139244557) has the molecular formula C62H41F2IrN5O4-2 and a molecular weight of 1150.25 g/mol. Its IUPAC name is bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid
• PubChem CID: 139244557
• Molecular Formula: C62H41F2IrN5O4-2
• Molecular Weight: 1150.25 g/mol
• Exact Mass: 1150.28
• IUPAC Name: bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid
• SMILES: COc1ccc(-n2c(-c3[c-]cc(F)cc3)nc3c4ccccc4c4ccccc4c32)cc1.COc1ccc(-n2c(-c3[c-]cc(F)cc3)nc3c4ccccc4c4ccccc4c32)cc1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/2C28H18FN2O.C6H5NO2.Ir/c2*1-32-21-16-14-20(15-17-21)31-27-25-9-5-3-7-23(25)22-6-2-4-8-24(22)26(27)30-28(31)18-10-12-19(29)13-11-18;8-6(9)5-3-1-2-4-7-5;/h2*2-10,12-17H,1H3;1-4H,(H,8,9);/q2*-1
• InChIKey: KEHMEVSMQYQSLB-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.25
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid?

The IUPAC name of bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid (CID 139244557) is bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid?

The canonical SMILES for bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid is COc1ccc(-n2c(-c3[c-]cc(F)cc3)nc3c4ccccc4c4ccccc4c32)cc1.COc1ccc(-n2c(-c3[c-]cc(F)cc3)nc3c4ccccc4c4ccccc4c32)cc1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid?

The InChIKey is KEHMEVSMQYQSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H18FN2O.C6H5NO2.Ir/c2*1-32-21-16-14-20(15-17-21)31-27-25-9-5-3-7-23(25)22-6-2-4-8-24(22)26(27)30-28(31)18-10-12-19(29)13-11-18;8-6(9)5-3-1-2-4-7-5;/h2*2-10,12-17H,1H3;1-4H,(H,8,9);/q2*-1;;.

What are the key properties of bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid?

bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid has a molecular weight of 1150.25 g/mol, XLogP of 14.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-methoxyphenyl)phenanthro[9,10-d]imidazole);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 139244557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).