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

C34H16F12IrN7O2 — CID 54716821

IUPACbis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate
SMILESFC(F)(F)c1cc[c-]c(-n2nc3ccccc3n2)c1C(F)(F)F.FC(F)(F)c1cc[c-]c(-n2nc3ccccc3n2)c1C(F)(F)F.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-3-7-11(12(8)14(18,19)20)23-21-9-5-1-2-6-10(9)22-23;8-6(9)5-3-1-2-4-7-5;/h2*1-6H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyACVXRNMJDOUKFW-UHFFFAOYSA-M
MW974.74 g/mol
LogP7.96
Rot. Bonds3

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

bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate (PubChem CID 54716821) has the molecular formula C34H16F12IrN7O2 and a molecular weight of 974.74 g/mol. Its IUPAC name is bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate.

Molecular Properties

Compound Namebis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate
PubChem CID54716821
Molecular FormulaC34H16F12IrN7O2
Molecular Weight974.74 g/mol
Exact Mass975.08
IUPAC Namebis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate
SMILESFC(F)(F)c1cc[c-]c(-n2nc3ccccc3n2)c1C(F)(F)F.FC(F)(F)c1cc[c-]c(-n2nc3ccccc3n2)c1C(F)(F)F.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-3-7-11(12(8)14(18,19)20)23-21-9-5-1-2-6-10(9)22-23;8-6(9)5-3-1-2-4-7-5;/h2*1-6H;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyACVXRNMJDOUKFW-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
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
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
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 bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate?
The IUPAC name of bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate (CID 54716821) is bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate.
What is the SMILES notation for bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate?
The canonical SMILES for bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate is FC(F)(F)c1cc[c-]c(-n2nc3ccccc3n2)c1C(F)(F)F.FC(F)(F)c1cc[c-]c(-n2nc3ccccc3n2)c1C(F)(F)F.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate?
The InChIKey is ACVXRNMJDOUKFW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-3-7-11(12(8)14(18,19)20)23-21-9-5-1-2-6-10(9)22-23;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 bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate?
bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate 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 bis(2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole);iridium(3+);pyridine-2-carboxylate is sourced from PubChem (CID 54716821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).