bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate

C38H36IrN7O2 — CID 15976481

IUPACbis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate
SMILESCC(C)(C)c1ccc(-n2nc3c[c-]ccc3n2)cc1.CC(C)(C)c1ccc(-n2nc3c[c-]ccc3n2)cc1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C16H16N3.C6H5NO2.Ir/c2*1-16(2,3)12-8-10-13(11-9-12)19-17-14-6-4-5-7-15(14)18-19;8-6(9)5-3-1-2-4-7-5;/h2*4,6-11H,1-3H3;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyPYHZISICCPLHME-UHFFFAOYSA-M
MW814.97 g/mol
LogP6.48
Rot. Bonds3

About bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate

bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate (PubChem CID 15976481) has the molecular formula C38H36IrN7O2 and a molecular weight of 814.97 g/mol. Its IUPAC name is bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate.

Molecular Properties

Compound Namebis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate
PubChem CID15976481
Molecular FormulaC38H36IrN7O2
Molecular Weight814.97 g/mol
Exact Mass815.26
IUPAC Namebis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate
SMILESCC(C)(C)c1ccc(-n2nc3c[c-]ccc3n2)cc1.CC(C)(C)c1ccc(-n2nc3c[c-]ccc3n2)cc1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C16H16N3.C6H5NO2.Ir/c2*1-16(2,3)12-8-10-13(11-9-12)19-17-14-6-4-5-7-15(14)18-19;8-6(9)5-3-1-2-4-7-5;/h2*4,6-11H,1-3H3;1-4H,(H,8,9);/q2*-1;;+3/p-1
InChIKeyPYHZISICCPLHME-UHFFFAOYSA-M
XLogP6.48
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.97
LogP ≤ 56.48
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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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate?
The IUPAC name of bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate (CID 15976481) is bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate.
What is the SMILES notation for bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate?
The canonical SMILES for bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate is CC(C)(C)c1ccc(-n2nc3c[c-]ccc3n2)cc1.CC(C)(C)c1ccc(-n2nc3c[c-]ccc3n2)cc1.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate?
The InChIKey is PYHZISICCPLHME-UHFFFAOYSA-M. The full InChI is InChI=1S/2C16H16N3.C6H5NO2.Ir/c2*1-16(2,3)12-8-10-13(11-9-12)19-17-14-6-4-5-7-15(14)18-19;8-6(9)5-3-1-2-4-7-5;/h2*4,6-11H,1-3H3;1-4H,(H,8,9);/q2*-1;;+3/p-1.
What are the key properties of bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate?
bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate has a molecular weight of 814.97 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butylphenyl)-5H-benzotriazol-5-ide);iridium(3+);pyridine-2-carboxylate is sourced from PubChem (CID 15976481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).