1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine

C15H17IrNO2 — CID 58986597

IUPAC1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine
SMILESCc1ccc[c-]c1-c1ncccc1C.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C13H12N.C2H4O2.Ir/c1-10-6-3-4-8-12(10)13-11(2)7-5-9-14-13;1-2(3)4;/h3-7,9H,1-2H3;1H3,(H,3,4);/q-1;;/p+1
InChIKeyMTSLSNCWJILLLU-UHFFFAOYSA-O
MW435.52 g/mol
LogP3.23
Rot. Bonds1

About 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine

1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine (PubChem CID 58986597) has the molecular formula C15H17IrNO2 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine
PubChem CID58986597
Molecular FormulaC15H17IrNO2
Molecular Weight435.52 g/mol
Exact Mass436.09
IUPAC Name1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine
SMILESCc1ccc[c-]c1-c1ncccc1C.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C13H12N.C2H4O2.Ir/c1-10-6-3-4-8-12(10)13-11(2)7-5-9-14-13;1-2(3)4;/h3-7,9H,1-2H3;1H3,(H,3,4);/q-1;;/p+1
InChIKeyMTSLSNCWJILLLU-UHFFFAOYSA-O
XLogP3.23
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium
CID 58986743
iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium
CID 58986704
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
CID 58881158
iridium;3-methyl-2-phenylpyridine;2-phenyl-3-(trideuteriomethyl)pyridine
CID 157060689
5,5-dimethyl-9H-[1]benzosilolo[3,2-b]pyridin-9-ide;iridium
CID 59661557
10H-benzo[h]quinolin-10-ide;2-(4-fluoro-2-methylbenzene-6-id-1-yl)-3-methylpyridine;tetrakis(1-hydroxyethylideneoxidanium);1-hydroxypropylideneoxidanium;hexakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-3-methylpyridine;3-methyl-2-phenylpyridine;bis(1-phenylisoquinoline);(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium
CID 162137701
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine;iridium
CID 140587226
2-(2,6-dichlorophenyl)-3-methylpyridine
CID 118841939
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
CID 58695341
4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58892506
CID 158700467
CID 158700467

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine (CID 58986597) is 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine is Cc1ccc[c-]c1-c1ncccc1C.[H]/[O+]=C(\C)O.[Ir].
What is the InChIKey of 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine?
The InChIKey is MTSLSNCWJILLLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N.C2H4O2.Ir/c1-10-6-3-4-8-12(10)13-11(2)7-5-9-14-13;1-2(3)4;/h3-7,9H,1-2H3;1H3,(H,3,4);/q-1;;/p+1.
What are the key properties of 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine?
1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 435.52 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethylideneoxidanium;iridium;3-methyl-2-(2-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 58986597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).