4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline

C34H28IrN3O2- — CID 58947159

IUPAC4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline
SMILESCCCCc1ccnc(C(=O)O)c1.[Ir].[c-]1cc(-c2nccc3ccccc23)ccc1-c1nccc2ccccc12
InChIInChI=1S/C24H15N2.C10H13NO2.Ir/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;1-2-3-4-8-5-6-11-9(7-8)10(12)13;/h1-11,13-16H;5-7H,2-4H2,1H3,(H,12,13);/q-1;;
InChIKeyCAKTUMXFUDQHNA-UHFFFAOYSA-N
MW702.83 g/mol
LogP8.04
Rot. Bonds6

About 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline

4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline (PubChem CID 58947159) has the molecular formula C34H28IrN3O2- and a molecular weight of 702.83 g/mol. Its IUPAC name is 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline.

Molecular Properties

Compound Name4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline
PubChem CID58947159
Molecular FormulaC34H28IrN3O2-
Molecular Weight702.83 g/mol
Exact Mass703.18
IUPAC Name4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline
SMILESCCCCc1ccnc(C(=O)O)c1.[Ir].[c-]1cc(-c2nccc3ccccc23)ccc1-c1nccc2ccccc12
InChIInChI=1S/C24H15N2.C10H13NO2.Ir/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;1-2-3-4-8-5-6-11-9(7-8)10(12)13;/h1-11,13-16H;5-7H,2-4H2,1H3,(H,12,13);/q-1;;
InChIKeyCAKTUMXFUDQHNA-UHFFFAOYSA-N
XLogP8.04
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline?
The IUPAC name of 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline (CID 58947159) is 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline.
What is the SMILES notation for 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline?
The canonical SMILES for 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline is CCCCc1ccnc(C(=O)O)c1.[Ir].[c-]1cc(-c2nccc3ccccc23)ccc1-c1nccc2ccccc12.
What is the InChIKey of 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline?
The InChIKey is CAKTUMXFUDQHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N2.C10H13NO2.Ir/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;1-2-3-4-8-5-6-11-9(7-8)10(12)13;/h1-11,13-16H;5-7H,2-4H2,1H3,(H,12,13);/q-1;;.
What are the key properties of 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline?
4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline has a molecular weight of 702.83 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylpyridine-2-carboxylic acid;iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline is sourced from PubChem (CID 58947159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).