2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline

C28H23IrN4O- — CID 58937519

IUPAC2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline
SMILESCc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H13N3O.Ir/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;2-3,6-8,17H,4-5H2,1H3;/q-1;;
InChIKeyHCJFYJVJHVFPFA-UHFFFAOYSA-N
MW623.74 g/mol
LogP5.64
Rot. Bonds2

About 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline

2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline (PubChem CID 58937519) 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;1-phenylisoquinoline.

Molecular Properties

Compound Name2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline
PubChem CID58937519
Molecular FormulaC28H23IrN4O-
Molecular Weight623.74 g/mol
Exact Mass624.15
IUPAC Name2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline
SMILESCc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H13N3O.Ir/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;2-3,6-8,17H,4-5H2,1H3;/q-1;;
InChIKeyHCJFYJVJHVFPFA-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

5-(Benzotriazol-1-ylmethyl)quinolin-8-ol
CID 155560213
5-[[4-(4-Ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 164620822
5-[(4-Phenyltriazol-2-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 164621139
5-[[4-(4-Methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 164629045
5-[[4-(4-Propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 164609585
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
1-[(2-Oxidophenyl)diazenyl]naphthalen-2-olate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
CID 168349377
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline?
The IUPAC name of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline (CID 58937519) is 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline.
What is the SMILES notation for 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline?
The canonical SMILES for 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline is Cc1ccc(O)c(-n2nc3c(n2)CC=CC3)c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline?
The InChIKey is HCJFYJVJHVFPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H13N3O.Ir/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;2-3,6-8,17H,4-5H2,1H3;/q-1;;.
What are the key properties of 2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline?
2-(4,7-dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline 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;1-phenylisoquinoline is sourced from PubChem (CID 58937519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).