2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline

C34H27IrN4O- — CID 58937521

IUPAC2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
SMILESCc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1nccc2ccccc12
InChIInChI=1S/C21H14N.C13H13N3O.Ir/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-20-9-5-4-8-18(20)14-15-22-21;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h1-12,14-15H;2-3,6-8,17H,4-5H2,1H3;/q-1;;
InChIKeyCDPKTCBNTKKNQF-UHFFFAOYSA-N
MW699.83 g/mol
LogP7.30
Rot. Bonds3

About 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline

2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline (PubChem CID 58937521) has the molecular formula C34H27IrN4O- and a molecular weight of 699.83 g/mol. Its IUPAC name is 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Name2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
PubChem CID58937521
Molecular FormulaC34H27IrN4O-
Molecular Weight699.83 g/mol
Exact Mass700.18
IUPAC Name2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
SMILESCc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1nccc2ccccc12
InChIInChI=1S/C21H14N.C13H13N3O.Ir/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-20-9-5-4-8-18(20)14-15-22-21;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h1-12,14-15H;2-3,6-8,17H,4-5H2,1H3;/q-1;;
InChIKeyCDPKTCBNTKKNQF-UHFFFAOYSA-N
XLogP7.30
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 57.30
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'}

Analyze 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline with MolForge

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Related Compounds

5-(Benzotriazol-1-ylmethyl)quinolin-8-ol
CID 155560213
4-(1-(isoquinolin-4-yl)-1H-1,2,3-triazol-4-yl)phenol
CID 52943617
2-[5-[5-(Trifluoromethyl)-2-pyridinyl]benzotriazol-2-yl]phenol
CID 169873494
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
2-Fluorophenol;1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;platinum
CID 58636204
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;2-phenylquinoline
CID 58937523

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline?
The IUPAC name of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline (CID 58937521) is 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline is Cc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline?
The InChIKey is CDPKTCBNTKKNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N.C13H13N3O.Ir/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-20-9-5-4-8-18(20)14-15-22-21;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h1-12,14-15H;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;1-(4-phenylbenzene-6-id-1-yl)isoquinoline?
2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline has a molecular weight of 699.83 g/mol, XLogP of 7.30, 3 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;1-(4-phenylbenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 58937521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).