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

C51H37FIrN3O4- — CID 164776295

IUPAC5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium
SMILESO=C(O)c1ccc(CCc2cc(CCc3ccc(C(=O)O)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.[Ir]
InChIInChI=1S/C51H37FN3O4.Ir/c52-42-22-20-40(21-23-42)49-29-45(39-18-16-38(17-19-39)37-6-2-1-3-7-37)46(32-55-49)44-9-5-4-8-43(44)41-27-35(12-10-33-14-24-47(50(56)57)53-30-33)26-36(28-41)13-11-34-15-25-48(51(58)59)54-31-34;/h1-9,14-20,22-32H,10-13H2,(H,56,57)(H,58,59);/q-1;
InChIKeyLUISYHYLIBYWBH-UHFFFAOYSA-N
MW967.09 g/mol
LogP11.11
Rot. Bonds13

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

5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium (PubChem CID 164776295) has the molecular formula C51H37FIrN3O4- and a molecular weight of 967.09 g/mol. Its IUPAC name is 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium.

Molecular Properties

Compound Name5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium
PubChem CID164776295
Molecular FormulaC51H37FIrN3O4-
Molecular Weight967.09 g/mol
Exact Mass967.24
IUPAC Name5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium
SMILESO=C(O)c1ccc(CCc2cc(CCc3ccc(C(=O)O)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.[Ir]
InChIInChI=1S/C51H37FN3O4.Ir/c52-42-22-20-40(21-23-42)49-29-45(39-18-16-38(17-19-39)37-6-2-1-3-7-37)46(32-55-49)44-9-5-4-8-43(44)41-27-35(12-10-33-14-24-47(50(56)57)53-30-33)26-36(28-41)13-11-34-15-25-48(51(58)59)54-31-34;/h1-9,14-20,22-32H,10-13H2,(H,56,57)(H,58,59);/q-1;
InChIKeyLUISYHYLIBYWBH-UHFFFAOYSA-N
XLogP11.11
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.09
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium?
The IUPAC name of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium (CID 164776295) is 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium.
What is the SMILES notation for 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium?
The canonical SMILES for 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium is O=C(O)c1ccc(CCc2cc(CCc3ccc(C(=O)O)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.[Ir].
What is the InChIKey of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium?
The InChIKey is LUISYHYLIBYWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37FN3O4.Ir/c52-42-22-20-40(21-23-42)49-29-45(39-18-16-38(17-19-39)37-6-2-1-3-7-37)46(32-55-49)44-9-5-4-8-43(44)41-27-35(12-10-33-14-24-47(50(56)57)53-30-33)26-36(28-41)13-11-34-15-25-48(51(58)59)54-31-34;/h1-9,14-20,22-32H,10-13H2,(H,56,57)(H,58,59);/q-1;.
What are the key properties of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium?
5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium has a molecular weight of 967.09 g/mol, XLogP of 11.11, 13 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-carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium is sourced from PubChem (CID 164776295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).