iridium;pentane-2,4-diol;1-phenylisoquinoline

C20H22IrNO2- — CID 20746376

IUPACiridium;pentane-2,4-diol;1-phenylisoquinoline
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C5H12O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h1-7,9-11H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyJSJNDIJRDRLSOZ-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.84
Rot. Bonds3

About iridium;pentane-2,4-diol;1-phenylisoquinoline

iridium;pentane-2,4-diol;1-phenylisoquinoline (PubChem CID 20746376) has the molecular formula C20H22IrNO2- and a molecular weight of 500.62 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;1-phenylisoquinoline
PubChem CID20746376
Molecular FormulaC20H22IrNO2-
Molecular Weight500.62 g/mol
Exact Mass501.13
IUPAC Nameiridium;pentane-2,4-diol;1-phenylisoquinoline
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C5H12O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h1-7,9-11H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyJSJNDIJRDRLSOZ-UHFFFAOYSA-N
XLogP3.84
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-(hydroxymethyl)-1-(isoquinolin-1-ylmethyl)pyrrolidine-3,4-diol
CID 44568622
1,3-Bis(3-methyl-25-isoquinolin-2-yl)-2-propanol
CID 3246124
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-indol-1-ylpropan-2-ol
CID 177371280
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylindol-1-yl)propan-2-ol
CID 177371283
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methylindol-1-yl)propan-2-ol
CID 177371284
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(6-methylindol-1-yl)propan-2-ol
CID 177371285
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluoroindol-1-yl)propan-2-ol
CID 177371292
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoroindol-1-yl)propan-2-ol
CID 177371293
1,3-Bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide
CID 5351739
3-Isoquinolin-1-ylpropan-1-ol
CID 13191091
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
CID 23047402

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;1-phenylisoquinoline?
The IUPAC name of iridium;pentane-2,4-diol;1-phenylisoquinoline (CID 20746376) is iridium;pentane-2,4-diol;1-phenylisoquinoline.
What is the SMILES notation for iridium;pentane-2,4-diol;1-phenylisoquinoline?
The canonical SMILES for iridium;pentane-2,4-diol;1-phenylisoquinoline is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;pentane-2,4-diol;1-phenylisoquinoline?
The InChIKey is JSJNDIJRDRLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C5H12O2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;/h1-7,9-11H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;1-phenylisoquinoline?
iridium;pentane-2,4-diol;1-phenylisoquinoline has a molecular weight of 500.62 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;1-phenylisoquinoline is sourced from PubChem (CID 20746376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).