iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)

C32H18F6IrN7O2 — CID 15976459

IUPACiridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)
SMILESFC(F)(F)c1c[c-]cc(-n2nc3ccccc3n2)c1.FC(F)(F)c1c[c-]cc(-n2nc3ccccc3n2)c1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C13H7F3N3.C6H5NO2.Ir/c2*14-13(15,16)9-4-3-5-10(8-9)19-17-11-6-1-2-7-12(11)18-19;8-6(9)5-3-1-2-4-7-5;/h2*1-2,4-8H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyGSCYKFJJJCPZSP-UHFFFAOYSA-M
MW838.75 g/mol
LogP5.92
Rot. Bonds3

About iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)

iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole) (PubChem CID 15976459) has the molecular formula C32H18F6IrN7O2 and a molecular weight of 838.75 g/mol. Its IUPAC name is iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole).

Molecular Properties

Compound Nameiridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)
PubChem CID15976459
Molecular FormulaC32H18F6IrN7O2
Molecular Weight838.75 g/mol
Exact Mass839.11
IUPAC Nameiridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)
SMILESFC(F)(F)c1c[c-]cc(-n2nc3ccccc3n2)c1.FC(F)(F)c1c[c-]cc(-n2nc3ccccc3n2)c1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C13H7F3N3.C6H5NO2.Ir/c2*14-13(15,16)9-4-3-5-10(8-9)19-17-11-6-1-2-7-12(11)18-19;8-6(9)5-3-1-2-4-7-5;/h2*1-2,4-8H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyGSCYKFJJJCPZSP-UHFFFAOYSA-M
XLogP5.92
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.75
LogP ≤ 55.92
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

Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-4,5,6,7-tetrahydrobenzotriazole
CID 57609785
2-Methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid
CID 58090542
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 59227835
Iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid
CID 59464592
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
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+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)?
The IUPAC name of iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole) (CID 15976459) is iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole).
What is the SMILES notation for iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)?
The canonical SMILES for iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole) is FC(F)(F)c1c[c-]cc(-n2nc3ccccc3n2)c1.FC(F)(F)c1c[c-]cc(-n2nc3ccccc3n2)c1.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)?
The InChIKey is GSCYKFJJJCPZSP-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H7F3N3.C6H5NO2.Ir/c2*14-13(15,16)9-4-3-5-10(8-9)19-17-11-6-1-2-7-12(11)18-19;8-6(9)5-3-1-2-4-7-5;/h2*1-2,4-8H;1-4H,(H,8,9);/q2*-1;;+3/p-1.
What are the key properties of iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole)?
iridium(3+);pyridine-2-carboxylate;bis(2-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole) has a molecular weight of 838.75 g/mol, XLogP of 5.92, 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-[3-(trifluoromethyl)benzene-5-id-1-yl]benzotriazole) is sourced from PubChem (CID 15976459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).