iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine

C20H15IrN3O2 — CID 59015416

IUPACiridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine
SMILESO=C(O)c1nccc2ccccc12.[Ir].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C10H7NO2.Ir/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-8H;1-6H,(H,12,13);
InChIKeyVXBKLWWIDZBUKU-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.07
Rot. Bonds2

About iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine

iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine (PubChem CID 59015416) has the molecular formula C20H15IrN3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine.

Molecular Properties

Compound Nameiridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine
PubChem CID59015416
Molecular FormulaC20H15IrN3O2
Molecular Weight521.58 g/mol
Exact Mass522.08
IUPAC Nameiridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine
SMILESO=C(O)c1nccc2ccccc12.[Ir].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C10H7NO2.Ir/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-8H;1-6H,(H,12,13);
InChIKeyVXBKLWWIDZBUKU-UHFFFAOYSA-N
XLogP4.07
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine?
The IUPAC name of iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine (CID 59015416) is iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine.
What is the SMILES notation for iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine?
The canonical SMILES for iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine is O=C(O)c1nccc2ccccc12.[Ir].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine?
The InChIKey is VXBKLWWIDZBUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C10H7NO2.Ir/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-8H;1-6H,(H,12,13);.
What are the key properties of iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine?
iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine has a molecular weight of 521.58 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;isoquinoline-1-carboxylic acid;2-pyridin-2-ylpyridine is sourced from PubChem (CID 59015416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).