5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid

C59H39FIrN3O4- — CID 166046594

IUPAC5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3)cc(-c3ccccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C53H34FN2O2.C6H5NO2.Ir/c54-44-26-23-39(24-27-44)52-32-49(38-21-19-37(20-22-38)35-11-3-1-4-12-35)50(34-56-52)48-18-10-9-17-47(48)43-30-41(36-13-5-2-6-14-36)29-42(31-43)46-16-8-7-15-45(46)40-25-28-51(53(57)58)55-33-40;8-6(9)5-3-1-2-4-7-5;/h1-23,25-34H,(H,57,58);1-4H,(H,8,9);/q-1;;
InChIKeyVTQDHIPTDXKHQH-UHFFFAOYSA-N
MW1065.19 g/mol
LogP14.23
Rot. Bonds10

About 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid

5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid (PubChem CID 166046594) has the molecular formula C59H39FIrN3O4- and a molecular weight of 1065.19 g/mol. Its IUPAC name is 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid
PubChem CID166046594
Molecular FormulaC59H39FIrN3O4-
Molecular Weight1065.19 g/mol
Exact Mass1065.26
IUPAC Name5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3)cc(-c3ccccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C53H34FN2O2.C6H5NO2.Ir/c54-44-26-23-39(24-27-44)52-32-49(38-21-19-37(20-22-38)35-11-3-1-4-12-35)50(34-56-52)48-18-10-9-17-47(48)43-30-41(36-13-5-2-6-14-36)29-42(31-43)46-16-8-7-15-45(46)40-25-28-51(53(57)58)55-33-40;8-6(9)5-3-1-2-4-7-5;/h1-23,25-34H,(H,57,58);1-4H,(H,8,9);/q-1;;
InChIKeyVTQDHIPTDXKHQH-UHFFFAOYSA-N
XLogP14.23
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.19
LogP ≤ 514.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid (CID 166046594) is 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3)cc(-c3ccccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid?
The InChIKey is VTQDHIPTDXKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34FN2O2.C6H5NO2.Ir/c54-44-26-23-39(24-27-44)52-32-49(38-21-19-37(20-22-38)35-11-3-1-4-12-35)50(34-56-52)48-18-10-9-17-47(48)43-30-41(36-13-5-2-6-14-36)29-42(31-43)46-16-8-7-15-45(46)40-25-28-51(53(57)58)55-33-40;8-6(9)5-3-1-2-4-7-5;/h1-23,25-34H,(H,57,58);1-4H,(H,8,9);/q-1;;.
What are the key properties of 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid?
5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid has a molecular weight of 1065.19 g/mol, XLogP of 14.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-phenylphenyl]phenyl]pyridine-2-carboxylic acid;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 166046594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).