2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline

C28H23IrN4O- — CID 58937523

IUPAC2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline
SMILESCc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C13H13N3O.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h1-6,8-11H;2-3,6-8,17H,4-5H2,1H3;/q-1;;
InChIKeyKVGIRYCCJODMMC-UHFFFAOYSA-N
MW623.74 g/mol
LogP5.64
Rot. Bonds2

About 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline

2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline (PubChem CID 58937523) has the molecular formula C28H23IrN4O- and a molecular weight of 623.74 g/mol. Its IUPAC name is 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline.

Molecular Properties

Compound Name2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline
PubChem CID58937523
Molecular FormulaC28H23IrN4O-
Molecular Weight623.74 g/mol
Exact Mass624.15
IUPAC Name2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline
SMILESCc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C13H13N3O.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h1-6,8-11H;2-3,6-8,17H,4-5H2,1H3;/q-1;;
InChIKeyKVGIRYCCJODMMC-UHFFFAOYSA-N
XLogP5.64
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nickel, bis(2-butyl-8-quinolinolato)-
CID 620913
Cobalt, bis(2-butyl-8-quinolinolato)-
CID 621097
Palladium, bis(2-butyl-8-quinolinolato)-
CID 627773
Manganese, bis(2-butyl-8-quinolinolato)-
CID 634670
Bis(2-butylquinolin-8-ol);ZINC
CID 634856
Iron, bis(2-butyl-8-quinolinolato)-
CID 635173
Bis(2-butylquinolin-8-ol);cadmium
CID 635525
Bis(2-(benzotriazol-2-yl)-4-methylphenol);ZINC
CID 20679829
Bis(2-methylquinolin-8-ol);ZINC
CID 57591853
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

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline?
The IUPAC name of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline (CID 58937523) is 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline.
What is the SMILES notation for 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline?
The canonical SMILES for 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline is Cc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline?
The InChIKey is KVGIRYCCJODMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H13N3O.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h1-6,8-11H;2-3,6-8,17H,4-5H2,1H3;/q-1;;.
What are the key properties of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline?
2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline has a molecular weight of 623.74 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline is sourced from PubChem (CID 58937523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).