2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)

C43H31IrN5O-2 — CID 59010566

IUPAC2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C13H11N3O.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h2*1-7,9-11H;2-8,17H,1H3;/q2*-1;;
InChIKeyQWHYWIUKNIFTBA-UHFFFAOYSA-N
MW825.97 g/mol
LogP9.84
Rot. Bonds3

About 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)

2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline) (PubChem CID 59010566) has the molecular formula C43H31IrN5O-2 and a molecular weight of 825.97 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline).

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)
PubChem CID59010566
Molecular FormulaC43H31IrN5O-2
Molecular Weight825.97 g/mol
Exact Mass826.22
IUPAC Name2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C13H11N3O.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h2*1-7,9-11H;2-8,17H,1H3;/q2*-1;;
InChIKeyQWHYWIUKNIFTBA-UHFFFAOYSA-N
XLogP9.84
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.97
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(benzotriazol-2-yl)-4-methylphenol);3,5-bis(trifluoromethyl)pyrazol-1-ide;copper(1+);bis(iridium);tetrakis(1-phenylisoquinoline)
CID 59010548
Bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)
CID 59010558
Tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)
CID 158504637
iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
CID 158842182
1-[(2-Oxidophenyl)diazenyl]naphthalen-2-olate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
CID 168349377
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
CID 58937511
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline
CID 58937517
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane
CID 58937518
2-(4,7-Dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline
CID 58937519
2-(4,7-Dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
CID 58937521
2-(4,7-Dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline
CID 58937523
Carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol
CID 58958823

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)?
The IUPAC name of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline) (CID 59010566) is 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline).
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline) is Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)?
The InChIKey is QWHYWIUKNIFTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C13H11N3O.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h2*1-7,9-11H;2-8,17H,1H3;/q2*-1;;.
What are the key properties of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)?
2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline) has a molecular weight of 825.97 g/mol, XLogP of 9.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline) is sourced from PubChem (CID 59010566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).