iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride

C34H26ClIrN4O2-3 — CID 122164858

IUPACiridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride
SMILESCc1ccnc(-c2cc(C(=O)O)ccn2)c1.[Cl-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H10N2O2.2C11H8N.ClH.Ir/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2-7H,1H3,(H,15,16);2*1-6,8-9H;1H;/q;2*-1;;/p-1
InChIKeyOLSYANBUFTZPOV-UHFFFAOYSA-M
MW750.28 g/mol
LogP4.25
Rot. Bonds4

About iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride

iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride (PubChem CID 122164858) has the molecular formula C34H26ClIrN4O2-3 and a molecular weight of 750.28 g/mol. Its IUPAC name is iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride.

Molecular Properties

Compound Nameiridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride
PubChem CID122164858
Molecular FormulaC34H26ClIrN4O2-3
Molecular Weight750.28 g/mol
Exact Mass750.14
IUPAC Nameiridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride
SMILESCc1ccnc(-c2cc(C(=O)O)ccn2)c1.[Cl-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H10N2O2.2C11H8N.ClH.Ir/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2-7H,1H3,(H,15,16);2*1-6,8-9H;1H;/q;2*-1;;/p-1
InChIKeyOLSYANBUFTZPOV-UHFFFAOYSA-M
XLogP4.25
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.28
LogP ≤ 54.25
H-Bond Donors ≤ 51
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 iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride?
The IUPAC name of iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride (CID 122164858) is iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride.
What is the SMILES notation for iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride?
The canonical SMILES for iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride is Cc1ccnc(-c2cc(C(=O)O)ccn2)c1.[Cl-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride?
The InChIKey is OLSYANBUFTZPOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O2.2C11H8N.ClH.Ir/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2-7H,1H3,(H,15,16);2*1-6,8-9H;1H;/q;2*-1;;/p-1.
What are the key properties of iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride?
iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride has a molecular weight of 750.28 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-phenylpyridine);chloride is sourced from PubChem (CID 122164858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).