2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline

C28H21IrN4O- — CID 58937517

IUPAC2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C13H11N3O.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;2-8,17H,1H3;/q-1;;
InChIKeyXSOHOYHDEWWMTP-UHFFFAOYSA-N
MW621.72 g/mol
LogP6.13
Rot. Bonds2

About 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline

2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline (PubChem CID 58937517) has the molecular formula C28H21IrN4O- and a molecular weight of 621.72 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline
PubChem CID58937517
Molecular FormulaC28H21IrN4O-
Molecular Weight621.72 g/mol
Exact Mass622.14
IUPAC Name2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline
SMILESCc1ccc(O)c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C13H11N3O.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;2-8,17H,1H3;/q-1;;
InChIKeyXSOHOYHDEWWMTP-UHFFFAOYSA-N
XLogP6.13
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 56.13
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

Cu(dmp)2-THPM
CID 139138681
Cu(dmp)2-THPE
CID 139138682
Cu(dmp)2-THIB
CID 139138683
Cu(dmp)2-THBE
CID 139138685
2-[4-[[1-[2-Hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazol-4-yl]methyl]benzotriazol-1-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 18619046
Bis(2-(benzotriazol-2-yl)-4-methylphenol);ZINC
CID 20679829
2-(Benzotriazol-1-yl)-6-(benzotriazol-2-yl)-4-tert-butylphenol
CID 23363176
Bis(acridin-4-ol);ZINC
CID 23531349
2-(Benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol
CID 57119301
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
CID 58937511
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

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline?
The IUPAC name of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline (CID 58937517) is 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline is Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline?
The InChIKey is XSOHOYHDEWWMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H11N3O.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;2-8,17H,1H3;/q-1;;.
What are the key properties of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline?
2-(benzotriazol-2-yl)-4-methylphenol;iridium;2-phenylquinoline has a molecular weight of 621.72 g/mol, XLogP of 6.13, 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;iridium;2-phenylquinoline is sourced from PubChem (CID 58937517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).