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

C28H23IrN4O- — CID 161176204

IUPAC2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.[H][2H].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H11N3O.Ir.H2/c1-2-7-13(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;;/h1-7,9-11H;2-8,17H,1H3;;1H/q-1;;;/i;;;1+1
InChIKeyBAKOISXOFFZSKF-SGNQUONSSA-N
MW624.74 g/mol
LogP6.38
Rot. Bonds2

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

2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline (PubChem CID 161176204) has the molecular formula C28H23IrN4O- and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline
PubChem CID161176204
Molecular FormulaC28H23IrN4O-
Molecular Weight624.74 g/mol
Exact Mass625.16
IUPAC Name2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.[H][2H].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H11N3O.Ir.H2/c1-2-7-13(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;;/h1-7,9-11H;2-8,17H,1H3;;1H/q-1;;;/i;;;1+1
InChIKeyBAKOISXOFFZSKF-SGNQUONSSA-N
XLogP6.38
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzotriazol-1-yloxymethyl)quinolin-8-ol
CID 155539142
5-(Benzotriazol-1-ylmethyl)quinolin-8-ol
CID 155560213
5-(Benzotriazol-1-ylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145976771
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
2-[5-[5-(Trifluoromethyl)-2-pyridinyl]benzotriazol-2-yl]phenol
CID 169873494
1-[(2-Oxidophenyl)diazenyl]naphthalen-2-olate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
CID 168349377
2-(2-Phenylpropan-2-yl)-6-(5-pyridin-3-ylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 11329814
2-(3-Phenylpyrazolo[4,3-b]pyridin-2-yl)phenol;ZINC
CID 57755150
2-(3-Phenylpyrazolo[3,4-c]pyridin-2-yl)phenol;ZINC
CID 57755154

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline?
The IUPAC name of 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline (CID 161176204) is 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline is Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[H][2H].[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline?
The InChIKey is BAKOISXOFFZSKF-SGNQUONSSA-N. The full InChI is InChI=1S/C15H10N.C13H11N3O.Ir.H2/c1-2-7-13(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;;/h1-7,9-11H;2-8,17H,1H3;;1H/q-1;;;/i;;;1+1.
What are the key properties of 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline?
2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline has a molecular weight of 624.74 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-methylphenol;deuterium monohydride;iridium;1-phenylisoquinoline is sourced from PubChem (CID 161176204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).