iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)

C34H16F12IrN7O2 — CID 11535345

IUPACiridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)
SMILESFC(F)(F)c1c[c-]c(-n2nc3cccc(C(F)(F)F)c3n2)cc1.FC(F)(F)c1c[c-]c(-n2nc3cccc(C(F)(F)F)c3n2)cc1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-6-9(7-5-8)23-21-11-3-1-2-10(12(11)22-23)14(18,19)20;8-6(9)5-3-1-2-4-7-5;/h2*1-6H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeySSJDMTWIBJPWGL-UHFFFAOYSA-M
MW974.74 g/mol
LogP7.96
Rot. Bonds3

About iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)

iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole) (PubChem CID 11535345) has the molecular formula C34H16F12IrN7O2 and a molecular weight of 974.74 g/mol. Its IUPAC name is iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole).

Molecular Properties

Compound Nameiridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)
PubChem CID11535345
Molecular FormulaC34H16F12IrN7O2
Molecular Weight974.74 g/mol
Exact Mass975.08
IUPAC Nameiridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)
SMILESFC(F)(F)c1c[c-]c(-n2nc3cccc(C(F)(F)F)c3n2)cc1.FC(F)(F)c1c[c-]c(-n2nc3cccc(C(F)(F)F)c3n2)cc1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-6-9(7-5-8)23-21-11-3-1-2-10(12(11)22-23)14(18,19)20;8-6(9)5-3-1-2-4-7-5;/h2*1-6H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeySSJDMTWIBJPWGL-UHFFFAOYSA-M
XLogP7.96
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.74
LogP ≤ 57.96
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
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 59227835
Platinum;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 59722351
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid
CID 91866273
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+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)?
The IUPAC name of iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole) (CID 11535345) is iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole).
What is the SMILES notation for iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)?
The canonical SMILES for iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole) is FC(F)(F)c1c[c-]c(-n2nc3cccc(C(F)(F)F)c3n2)cc1.FC(F)(F)c1c[c-]c(-n2nc3cccc(C(F)(F)F)c3n2)cc1.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)?
The InChIKey is SSJDMTWIBJPWGL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-6-9(7-5-8)23-21-11-3-1-2-10(12(11)22-23)14(18,19)20;8-6(9)5-3-1-2-4-7-5;/h2*1-6H;1-4H,(H,8,9);/q2*-1;;+3/p-1.
What are the key properties of iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole)?
iridium(3+);pyridine-2-carboxylate;bis(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole) has a molecular weight of 974.74 g/mol, XLogP of 7.96, 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(4-(trifluoromethyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzotriazole) is sourced from PubChem (CID 11535345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).