iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid

C24H16IrN3O3- — CID 153493048

IUPACiridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccncc2)ccn1.[Ir].[c-]1ccccc1-c1noc2ccccc12
InChIInChI=1S/C13H8NO.C11H8N2O2.Ir/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;14-11(15)10-7-9(3-6-13-10)8-1-4-12-5-2-8;/h1-6,8-9H;1-7H,(H,14,15);/q-1;;
InChIKeySTPVFYVAUZSBIJ-UHFFFAOYSA-N
MW586.63 g/mol
LogP5.13
Rot. Bonds3

About iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid

iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid (PubChem CID 153493048) has the molecular formula C24H16IrN3O3- and a molecular weight of 586.63 g/mol. Its IUPAC name is iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid
PubChem CID153493048
Molecular FormulaC24H16IrN3O3-
Molecular Weight586.63 g/mol
Exact Mass587.08
IUPAC Nameiridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccncc2)ccn1.[Ir].[c-]1ccccc1-c1noc2ccccc12
InChIInChI=1S/C13H8NO.C11H8N2O2.Ir/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;14-11(15)10-7-9(3-6-13-10)8-1-4-12-5-2-8;/h1-6,8-9H;1-7H,(H,14,15);/q-1;;
InChIKeySTPVFYVAUZSBIJ-UHFFFAOYSA-N
XLogP5.13
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 55.13
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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Related Compounds

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iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
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(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
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4-(1,2,4-oxadiazol-3-yl)pyridine-2-carboxylic acid
CID 115018357
4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine
CID 170523980
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
CID 164802889

Frequently Asked Questions

What is the IUPAC name of iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid?
The IUPAC name of iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid (CID 153493048) is iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid.
What is the SMILES notation for iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid?
The canonical SMILES for iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid is O=C(O)c1cc(-c2ccncc2)ccn1.[Ir].[c-]1ccccc1-c1noc2ccccc12.
What is the InChIKey of iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid?
The InChIKey is STPVFYVAUZSBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NO.C11H8N2O2.Ir/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;14-11(15)10-7-9(3-6-13-10)8-1-4-12-5-2-8;/h1-6,8-9H;1-7H,(H,14,15);/q-1;;.
What are the key properties of iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid?
iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid has a molecular weight of 586.63 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-phenyl-1,2-benzoxazole;4-pyridin-4-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 153493048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).