iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol

C36H40IrN2O2 — CID 59748585

IUPACiridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol
SMILESCC(O)CC(O)CCc1ccccc1.C[n+]1ccccc1-c1[c-]cccc1.C[n+]1ccccc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/2C12H11N.C12H18O2.Ir/c2*1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;/h2*2-7,9-10H,1H3;2-6,10,12-14H,7-9H2,1H3;
InChIKeyWBCVGOFQYASTPR-UHFFFAOYSA-N
MW724.95 g/mol
LogP5.71
Rot. Bonds7

About iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol

iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol (PubChem CID 59748585) has the molecular formula C36H40IrN2O2 and a molecular weight of 724.95 g/mol. Its IUPAC name is iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol.

Molecular Properties

Compound Nameiridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol
PubChem CID59748585
Molecular FormulaC36H40IrN2O2
Molecular Weight724.95 g/mol
Exact Mass725.27
IUPAC Nameiridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol
SMILESCC(O)CC(O)CCc1ccccc1.C[n+]1ccccc1-c1[c-]cccc1.C[n+]1ccccc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/2C12H11N.C12H18O2.Ir/c2*1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;/h2*2-7,9-10H,1H3;2-6,10,12-14H,7-9H2,1H3;
InChIKeyWBCVGOFQYASTPR-UHFFFAOYSA-N
XLogP5.71
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751
iridium;non-8-ene-2,4-diol;bis(2-phenylpyridine)
CID 59748579
1-phenylheptan-3-ol
CID 10420110
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-phenylhexane-2,4-diol
CID 59748618
4-methyl-7-phenylheptan-2-ol
CID 64718783
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
2-amino-3-hydroxy-5-phenylpent-1-en-1-one
CID 176525467
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693

Frequently Asked Questions

What is the IUPAC name of iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol?
The IUPAC name of iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol (CID 59748585) is iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol.
What is the SMILES notation for iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol?
The canonical SMILES for iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol is CC(O)CC(O)CCc1ccccc1.C[n+]1ccccc1-c1[c-]cccc1.C[n+]1ccccc1-c1[c-]cccc1.[Ir].
What is the InChIKey of iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol?
The InChIKey is WBCVGOFQYASTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N.C12H18O2.Ir/c2*1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(13)9-12(14)8-7-11-5-3-2-4-6-11;/h2*2-7,9-10H,1H3;2-6,10,12-14H,7-9H2,1H3;.
What are the key properties of iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol?
iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol has a molecular weight of 724.95 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(1-methyl-2-phenylpyridin-1-ium);6-phenylhexane-2,4-diol is sourced from PubChem (CID 59748585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).