1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile

C21H22IrN3O4- — CID 58330981

IUPAC1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile
SMILESCOC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Ir]
InChIInChI=1S/C16H10N3.C5H12O4.Ir/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-8-4(6)3-5(7)9-2;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyXOOIODMZANSUFS-UHFFFAOYSA-N
MW572.64 g/mol
LogP2.58
Rot. Bonds5

About 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile

1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile (PubChem CID 58330981) has the molecular formula C21H22IrN3O4- and a molecular weight of 572.64 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile
PubChem CID58330981
Molecular FormulaC21H22IrN3O4-
Molecular Weight572.64 g/mol
Exact Mass573.12
IUPAC Name1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile
SMILESCOC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Ir]
InChIInChI=1S/C16H10N3.C5H12O4.Ir/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-8-4(6)3-5(7)9-2;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyXOOIODMZANSUFS-UHFFFAOYSA-N
XLogP2.58
TPSA108.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile (CID 58330981) is 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile is COC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Ir].
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile?
The InChIKey is XOOIODMZANSUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N3.C5H12O4.Ir/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-8-4(6)3-5(7)9-2;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile?
1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile has a molecular weight of 572.64 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile is sourced from PubChem (CID 58330981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).