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

C42H28IrN7O2 — CID 15976887

IUPACiridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate
SMILESO=C([O-])c1ccccn1.[Ir+3].[c-]1cc(-c2ccccc2)cc(-n2nc3ccccc3n2)c1.[c-]1cc(-c2ccccc2)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/2C18H12N3.C6H5NO2.Ir/c2*1-2-7-14(8-3-1)15-9-6-10-16(13-15)21-19-17-11-4-5-12-18(17)20-21;8-6(9)5-3-1-2-4-7-5;/h2*1-5,7-13H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyRAZVHBYQCVKGRL-UHFFFAOYSA-M
MW854.95 g/mol
LogP7.22
Rot. Bonds5

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

iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate (PubChem CID 15976887) has the molecular formula C42H28IrN7O2 and a molecular weight of 854.95 g/mol. Its IUPAC name is iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate.

Molecular Properties

Compound Nameiridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate
PubChem CID15976887
Molecular FormulaC42H28IrN7O2
Molecular Weight854.95 g/mol
Exact Mass855.19
IUPAC Nameiridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate
SMILESO=C([O-])c1ccccn1.[Ir+3].[c-]1cc(-c2ccccc2)cc(-n2nc3ccccc3n2)c1.[c-]1cc(-c2ccccc2)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/2C18H12N3.C6H5NO2.Ir/c2*1-2-7-14(8-3-1)15-9-6-10-16(13-15)21-19-17-11-4-5-12-18(17)20-21;8-6(9)5-3-1-2-4-7-5;/h2*1-5,7-13H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyRAZVHBYQCVKGRL-UHFFFAOYSA-M
XLogP7.22
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.95
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Bis[[1-(2-phenylethyl)triazol-4-yl]methyl] pyridine-2,6-dicarboxylate
CID 70686085
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-4,5,6,7-tetrahydrobenzotriazole
CID 57609785
ZINC;benzene;pyridine-2-carboxylate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139118244
Iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)
CID 11535345
Iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-2-id-1-yl]benzotriazole)
CID 11549638
Bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate
CID 11622145
iridium(3+);pyridine-2-carboxylate;bis(7-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide)
CID 15976408
Iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)
CID 15976459
Bis(2-[2,3-bis(trifluoromethyl)benzene-5-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate
CID 15976728
Bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate
CID 54716821
Iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)
CID 54718532
Iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-2-id-1-yl]benzotriazole)
CID 54719832

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate?
The IUPAC name of iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate (CID 15976887) is iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate.
What is the SMILES notation for iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate?
The canonical SMILES for iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate is O=C([O-])c1ccccn1.[Ir+3].[c-]1cc(-c2ccccc2)cc(-n2nc3ccccc3n2)c1.[c-]1cc(-c2ccccc2)cc(-n2nc3ccccc3n2)c1.
What is the InChIKey of iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate?
The InChIKey is RAZVHBYQCVKGRL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H12N3.C6H5NO2.Ir/c2*1-2-7-14(8-3-1)15-9-6-10-16(13-15)21-19-17-11-4-5-12-18(17)20-21;8-6(9)5-3-1-2-4-7-5;/h2*1-5,7-13H;1-4H,(H,8,9);/q2*-1;;+3/p-1.
What are the key properties of iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate?
iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate has a molecular weight of 854.95 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-(3-phenylbenzene-5-id-1-yl)benzotriazole);pyridine-2-carboxylate is sourced from PubChem (CID 15976887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).