iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)

C30H14F6IrN7O2 — CID 11506045

IUPACiridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)
SMILESFc1[c-]c(-n2nc3ccccc3n2)c(F)c(F)c1.Fc1[c-]c(-n2nc3ccccc3n2)c(F)c(F)c1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C12H5F3N3.C6H5NO2.Ir/c2*13-7-5-8(14)12(15)11(6-7)18-16-9-3-1-2-4-10(9)17-18;8-6(9)5-3-1-2-4-7-5;/h2*1-5H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyXCQRTQYGQSFNOC-UHFFFAOYSA-M
MW810.69 g/mol
LogP4.72
Rot. Bonds3

About iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)

iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole) (PubChem CID 11506045) has the molecular formula C30H14F6IrN7O2 and a molecular weight of 810.69 g/mol. Its IUPAC name is iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole).

Molecular Properties

Compound Nameiridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)
PubChem CID11506045
Molecular FormulaC30H14F6IrN7O2
Molecular Weight810.69 g/mol
Exact Mass811.07
IUPAC Nameiridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)
SMILESFc1[c-]c(-n2nc3ccccc3n2)c(F)c(F)c1.Fc1[c-]c(-n2nc3ccccc3n2)c(F)c(F)c1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C12H5F3N3.C6H5NO2.Ir/c2*13-7-5-8(14)12(15)11(6-7)18-16-9-3-1-2-4-10(9)17-18;8-6(9)5-3-1-2-4-7-5;/h2*1-5H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyXCQRTQYGQSFNOC-UHFFFAOYSA-M
XLogP4.72
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.69
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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CID 172810679
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bis(2-(4-tert-butylbenzene-6-id-1-yl)benzotriazole);iridium(3+);pyridine-2-carboxylate
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bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate
CID 15976481
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CID 67178639
bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
CID 172687758
CID 101438505
CID 101438505
bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)
CID 22494991
iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 170539912
diphenylphosphanylmethyl(diphenyl)phosphane;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate
CID 46847968
bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
CID 172806205
CID 102052040
CID 102052040

Frequently Asked Questions

What is the IUPAC name of iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)?
The IUPAC name of iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole) (CID 11506045) is iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole).
What is the SMILES notation for iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)?
The canonical SMILES for iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole) is Fc1[c-]c(-n2nc3ccccc3n2)c(F)c(F)c1.Fc1[c-]c(-n2nc3ccccc3n2)c(F)c(F)c1.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)?
The InChIKey is XCQRTQYGQSFNOC-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H5F3N3.C6H5NO2.Ir/c2*13-7-5-8(14)12(15)11(6-7)18-16-9-3-1-2-4-10(9)17-18;8-6(9)5-3-1-2-4-7-5;/h2*1-5H;1-4H,(H,8,9);/q2*-1;;+3/p-1.
What are the key properties of iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)?
iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole) has a molecular weight of 810.69 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole) is sourced from PubChem (CID 11506045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).