iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)

C28H32IrN2O2-2 — CID 156686859

IUPACiridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
SMILESCO.CO.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir]
InChIInChI=1S/2C13H12N.2CH4O.Ir/c2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2*1-2;/h2*3-6,8-9H,1-2H3;2*2H,1H3;/q2*-1;;;/i2*2D3;;;
InChIKeyOQHCWNLEDZUQJN-JFOMVTFLSA-N
MW626.83 g/mol
LogP5.55
Rot. Bonds4

About iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)

iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine) (PubChem CID 156686859) has the molecular formula C28H32IrN2O2-2 and a molecular weight of 626.83 g/mol. Its IUPAC name is iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine).

Molecular Properties

Compound Nameiridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
PubChem CID156686859
Molecular FormulaC28H32IrN2O2-2
Molecular Weight626.83 g/mol
Exact Mass627.25
IUPAC Nameiridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
SMILESCO.CO.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir]
InChIInChI=1S/2C13H12N.2CH4O.Ir/c2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2*1-2;/h2*3-6,8-9H,1-2H3;2*2H,1H3;/q2*-1;;;/i2*2D3;;;
InChIKeyOQHCWNLEDZUQJN-JFOMVTFLSA-N
XLogP5.55
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 167377374
4-[dideuterio(phenyl)methyl]-5-phenyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162708287
[4-([1]benzofuro[2,3-c]pyridin-3-yl)benzene-5-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 155619313
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
4,6-bis[4-[2-[3,5-bis[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]-4-chlorophenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
CID 169036258
iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 164791666
5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162494067
2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164756801
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794
iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 154587571
5-methyl-2-[4-(trideuteriomethyl)phenyl]pyridine
CID 157240275
iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164798086

Frequently Asked Questions

What is the IUPAC name of iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)?
The IUPAC name of iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine) (CID 156686859) is iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine).
What is the SMILES notation for iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)?
The canonical SMILES for iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine) is CO.CO.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir].
What is the InChIKey of iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)?
The InChIKey is OQHCWNLEDZUQJN-JFOMVTFLSA-N. The full InChI is InChI=1S/2C13H12N.2CH4O.Ir/c2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2*1-2;/h2*3-6,8-9H,1-2H3;2*2H,1H3;/q2*-1;;;/i2*2D3;;;.
What are the key properties of iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)?
iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine) has a molecular weight of 626.83 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine) is sourced from PubChem (CID 156686859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).