iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole

C23H15IrN2O3- — CID 59015408

IUPACiridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole
SMILESO=C(O)c1nccc2ccccc12.[Ir].[c-]1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C13H8NO.C10H7NO2.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-6,8-9H;1-6H,(H,12,13);/q-1;;
InChIKeyLRIBZKXYQKNDAO-UHFFFAOYSA-N
MW559.60 g/mol
LogP5.23
Rot. Bonds2

About iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole

iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole (PubChem CID 59015408) has the molecular formula C23H15IrN2O3- and a molecular weight of 559.60 g/mol. Its IUPAC name is iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Nameiridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole
PubChem CID59015408
Molecular FormulaC23H15IrN2O3-
Molecular Weight559.60 g/mol
Exact Mass560.07
IUPAC Nameiridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole
SMILESO=C(O)c1nccc2ccccc12.[Ir].[c-]1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C13H8NO.C10H7NO2.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-6,8-9H;1-6H,(H,12,13);/q-1;;
InChIKeyLRIBZKXYQKNDAO-UHFFFAOYSA-N
XLogP5.23
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 55.23
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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Related Compounds

2-[2-(2-Pyridinyl)-1,3-benzoxazol-5-yl]acetic acid
CID 1478216
4-(1,3-Benzoxazol-2-yl)quinoline
CID 618687
4-[5-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid
CID 90117672
2-(Pyridin-4-YL)-5-{[2-(pyridin-4-YL)-1,3-benzoxazol-5-YL]methyl}-1,3-benzoxazole
CID 646681
2-Pyridin-2-yl-5-[(2-pyridin-2-yl-1,3-benzoxazol-5-yl)methyl]-1,3-benzoxazole
CID 649128
Quinolin-8-yl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 745038
2-[2-(4-Pyridinyl)-1,3-benzoxazol-5-yl]acetic acid
CID 1478223
2-(3,6-Difluoro-2-pyridin-2-ylphenyl)-1,3-benzoxazole
CID 71578944
2-Isoquinolin-1-yl-1,3-benzoxazole
CID 141448740
2-Isoquinolin-5-yl-1,3-benzoxazole
CID 50970924
5-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]pyridine-2-carboxylic acid
CID 16047304
(7-Fluoro-2-(1-isoquinolinyl)-6-benzoxazolyl)acetic acid
CID 17859101

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole?
The IUPAC name of iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole (CID 59015408) is iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole.
What is the SMILES notation for iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole?
The canonical SMILES for iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole is O=C(O)c1nccc2ccccc12.[Ir].[c-]1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole?
The InChIKey is LRIBZKXYQKNDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NO.C10H7NO2.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-6,8-9H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole?
iridium;isoquinoline-1-carboxylic acid;2-phenyl-1,3-benzoxazole has a molecular weight of 559.60 g/mol, XLogP of 5.23, 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-phenyl-1,3-benzoxazole is sourced from PubChem (CID 59015408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).