iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)

C23H26IrN2O4-2 — CID 146899918

IUPACiridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)
SMILESCC(O)=CC(C)O.[Ir].[c-]1ccccc1C1=NCCO1.[c-]1ccccc1C1=NCCO1
InChIInChI=1S/2C9H8NO.C5H10O2.Ir/c2*1-2-4-8(5-3-1)9-10-6-7-11-9;1-4(6)3-5(2)7;/h2*1-4H,6-7H2;3-4,6-7H,1-2H3;/q2*-1;;
InChIKeyWPWKUMUZCITWBY-UHFFFAOYSA-N
MW586.69 g/mol
LogP3.35
Rot. Bonds3

About iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)

iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole) (PubChem CID 146899918) has the molecular formula C23H26IrN2O4-2 and a molecular weight of 586.69 g/mol. Its IUPAC name is iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole).

Molecular Properties

Compound Nameiridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)
PubChem CID146899918
Molecular FormulaC23H26IrN2O4-2
Molecular Weight586.69 g/mol
Exact Mass587.15
IUPAC Nameiridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)
SMILESCC(O)=CC(C)O.[Ir].[c-]1ccccc1C1=NCCO1.[c-]1ccccc1C1=NCCO1
InChIInChI=1S/2C9H8NO.C5H10O2.Ir/c2*1-2-4-8(5-3-1)9-10-6-7-11-9;1-4(6)3-5(2)7;/h2*1-4H,6-7H2;3-4,6-7H,1-2H3;/q2*-1;;
InChIKeyWPWKUMUZCITWBY-UHFFFAOYSA-N
XLogP3.35
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

lithium 2-phenyl-4,5-dihydro-1,3-oxazole
CID 25258689
bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)
CID 162275118
iridium;pent-2-ene-2,4-diol;2-phenylquinoline
CID 146899847
iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
CID 162299149
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pent-2-ene-2,4-diol
CID 162287288
pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
iridium;phenylbenzene
CID 58599975
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;[2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;tris(iridium);3-methyl-2-phenylpyridine;bis(pent-2-ene-2,4-diol)
CID 162285824
2,2-dimethyl-3-phenyl-1,4-benzoxazine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983140
iridium;pent-2-ene-2,4-diol;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine
CID 146899920

Frequently Asked Questions

What is the IUPAC name of iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)?
The IUPAC name of iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole) (CID 146899918) is iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole).
What is the SMILES notation for iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)?
The canonical SMILES for iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole) is CC(O)=CC(C)O.[Ir].[c-]1ccccc1C1=NCCO1.[c-]1ccccc1C1=NCCO1.
What is the InChIKey of iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)?
The InChIKey is WPWKUMUZCITWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8NO.C5H10O2.Ir/c2*1-2-4-8(5-3-1)9-10-6-7-11-9;1-4(6)3-5(2)7;/h2*1-4H,6-7H2;3-4,6-7H,1-2H3;/q2*-1;;.
What are the key properties of iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)?
iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole) has a molecular weight of 586.69 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole) is sourced from PubChem (CID 146899918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).