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

C59H37FIrN3O4- — CID 164776291

IUPAC5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium
SMILESO=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(C(=O)O)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.[Ir]
InChIInChI=1S/C59H37FN3O4.Ir/c60-46-26-22-40(23-27-46)57-33-53(39-20-18-38(19-21-39)37-10-2-1-3-11-37)54(36-63-57)52-17-9-8-16-51(52)45-31-43(49-14-6-4-12-47(49)41-24-28-55(58(64)65)61-34-41)30-44(32-45)50-15-7-5-13-48(50)42-25-29-56(59(66)67)62-35-42;/h1-22,24-36H,(H,64,65)(H,66,67);/q-1;
InChIKeyFEZZRNJEPZYFSI-UHFFFAOYSA-N
MW1063.18 g/mol
LogP14.21
Rot. Bonds11

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

5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium (PubChem CID 164776291) has the molecular formula C59H37FIrN3O4- and a molecular weight of 1063.18 g/mol. Its IUPAC name is 5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium.

Molecular Properties

Compound Name5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium
PubChem CID164776291
Molecular FormulaC59H37FIrN3O4-
Molecular Weight1063.18 g/mol
Exact Mass1063.24
IUPAC Name5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium
SMILESO=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(C(=O)O)nc3)cc(-c3ccccc3-c3cnc(-c4[c-]cc(F)cc4)cc3-c3ccc(-c4ccccc4)cc3)c2)cn1.[Ir]
InChIInChI=1S/C59H37FN3O4.Ir/c60-46-26-22-40(23-27-46)57-33-53(39-20-18-38(19-21-39)37-10-2-1-3-11-37)54(36-63-57)52-17-9-8-16-51(52)45-31-43(49-14-6-4-12-47(49)41-24-28-55(58(64)65)61-34-41)30-44(32-45)50-15-7-5-13-48(50)42-25-29-56(59(66)67)62-35-42;/h1-22,24-36H,(H,64,65)(H,66,67);/q-1;
InChIKeyFEZZRNJEPZYFSI-UHFFFAOYSA-N
XLogP14.21
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.18
LogP ≤ 514.21
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-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium?
The IUPAC name of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium (CID 164776291) is 5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium.
What is the SMILES notation for 5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium?
The canonical SMILES for 5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium is O=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(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)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium?
The InChIKey is FEZZRNJEPZYFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37FN3O4.Ir/c60-46-26-22-40(23-27-46)57-33-53(39-20-18-38(19-21-39)37-10-2-1-3-11-37)54(36-63-57)52-17-9-8-16-51(52)45-31-43(49-14-6-4-12-47(49)41-24-28-55(58(64)65)61-34-41)30-44(32-45)50-15-7-5-13-48(50)42-25-29-56(59(66)67)62-35-42;/h1-22,24-36H,(H,64,65)(H,66,67);/q-1;.
What are the key properties of 5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium?
5-[2-[3-[2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium has a molecular weight of 1063.18 g/mol, XLogP of 14.21, 11 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)phenyl]-5-[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium is sourced from PubChem (CID 164776291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).