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

C51H36F2IrN3O4- — CID 165148707

IUPAC5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-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(-c3cc(F)ccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.[Ir]
InChIInChI=1S/C51H36F2N3O4.Ir/c52-41-18-16-39(17-19-41)49-28-45(38-14-12-37(13-15-38)36-4-2-1-3-5-36)46(31-56-49)43-21-20-42(53)27-44(43)40-25-34(8-6-32-10-22-47(50(57)58)54-29-32)24-35(26-40)9-7-33-11-23-48(51(59)60)55-30-33;/h1-5,10-16,18-31H,6-9H2,(H,57,58)(H,59,60);/q-1;
InChIKeyXRAMLGLBSZUIKV-UHFFFAOYSA-N
MW985.08 g/mol
LogP11.25
Rot. Bonds13

About 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-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-[5-fluoro-2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium (PubChem CID 165148707) has the molecular formula C51H36F2IrN3O4- and a molecular weight of 985.08 g/mol. Its IUPAC name is 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-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-[5-fluoro-2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium
PubChem CID165148707
Molecular FormulaC51H36F2IrN3O4-
Molecular Weight985.08 g/mol
Exact Mass985.23
IUPAC Name5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-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(-c3cc(F)ccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.[Ir]
InChIInChI=1S/C51H36F2N3O4.Ir/c52-41-18-16-39(17-19-41)49-28-45(38-14-12-37(13-15-38)36-4-2-1-3-5-36)46(31-56-49)43-21-20-42(53)27-44(43)40-25-34(8-6-32-10-22-47(50(57)58)54-29-32)24-35(26-40)9-7-33-11-23-48(51(59)60)55-30-33;/h1-5,10-16,18-31H,6-9H2,(H,57,58)(H,59,60);/q-1;
InChIKeyXRAMLGLBSZUIKV-UHFFFAOYSA-N
XLogP11.25
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.08
LogP ≤ 511.25
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-[5-fluoro-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-[5-fluoro-2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium (CID 165148707) is 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-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-[5-fluoro-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-[5-fluoro-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(-c3cc(F)ccc3-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-[5-fluoro-2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid;iridium?
The InChIKey is XRAMLGLBSZUIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36F2N3O4.Ir/c52-41-18-16-39(17-19-41)49-28-45(38-14-12-37(13-15-38)36-4-2-1-3-5-36)46(31-56-49)43-21-20-42(53)27-44(43)40-25-34(8-6-32-10-22-47(50(57)58)54-29-32)24-35(26-40)9-7-33-11-23-48(51(59)60)55-30-33;/h1-5,10-16,18-31H,6-9H2,(H,57,58)(H,59,60);/q-1;.
What are the key properties of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-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-[5-fluoro-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 985.08 g/mol, XLogP of 11.25, 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-[5-fluoro-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 165148707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).