iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide

C22H23IrN2O3- — CID 23569966

IUPACiridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide
SMILESCC(O)CC(C)O.[Ir].[c-]1cccc2c1N(c1ccccn1)c1ccccc1O2
InChIInChI=1S/C17H11N2O.C5H12O2.Ir/c1-3-9-15-13(7-1)19(17-11-5-6-12-18-17)14-8-2-4-10-16(14)20-15;1-4(6)3-5(2)7;/h1-7,9-12H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyZZZJTGUKMZKEOG-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.59
Rot. Bonds3

About iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide

iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide (PubChem CID 23569966) has the molecular formula C22H23IrN2O3- and a molecular weight of 555.65 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide
PubChem CID23569966
Molecular FormulaC22H23IrN2O3-
Molecular Weight555.65 g/mol
Exact Mass556.13
IUPAC Nameiridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide
SMILESCC(O)CC(C)O.[Ir].[c-]1cccc2c1N(c1ccccn1)c1ccccc1O2
InChIInChI=1S/C17H11N2O.C5H12O2.Ir/c1-3-9-15-13(7-1)19(17-11-5-6-12-18-17)14-8-2-4-10-16(14)20-15;1-4(6)3-5(2)7;/h1-7,9-12H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyZZZJTGUKMZKEOG-UHFFFAOYSA-N
XLogP4.59
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide?
The IUPAC name of iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide (CID 23569966) is iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide.
What is the SMILES notation for iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide?
The canonical SMILES for iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide is CC(O)CC(C)O.[Ir].[c-]1cccc2c1N(c1ccccn1)c1ccccc1O2.
What is the InChIKey of iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide?
The InChIKey is ZZZJTGUKMZKEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N2O.C5H12O2.Ir/c1-3-9-15-13(7-1)19(17-11-5-6-12-18-17)14-8-2-4-10-16(14)20-15;1-4(6)3-5(2)7;/h1-7,9-12H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide?
iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide has a molecular weight of 555.65 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;10-pyridin-2-yl-1H-phenoxazin-1-ide is sourced from PubChem (CID 23569966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).