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

C21H22IrN3O2- — CID 58330976

IUPACiridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Ir]
InChIInChI=1S/C16H10N3.C5H12O2.Ir/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-4(6)3-5(2)7;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyKRZCCQCAWXVSLI-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.41
Rot. Bonds3

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

iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol (PubChem CID 58330976) has the molecular formula C21H22IrN3O2- and a molecular weight of 540.64 g/mol. Its IUPAC name is iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol
PubChem CID58330976
Molecular FormulaC21H22IrN3O2-
Molecular Weight540.64 g/mol
Exact Mass541.13
IUPAC Nameiridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Ir]
InChIInChI=1S/C16H10N3.C5H12O2.Ir/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-4(6)3-5(2)7;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyKRZCCQCAWXVSLI-UHFFFAOYSA-N
XLogP3.41
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.41
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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Related Compounds

Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
CID 58121726
2-(4-Methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;platinum
CID 58121730
1,3-Dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline
CID 58330979
2-Methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol;platinum
CID 58330982
Iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
CID 58330987
1,3-Dimethoxypropane-1,3-diol;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum
CID 58330988
2-(4-Fluorophenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;iridium;pentane-2,4-diol
CID 58831183
Pentane-2,4-diol;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 58905612
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 58905621
2-(4-Chlorobenzene-6-id-1-yl)-3-methylquinoxaline;tris(iridium);4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;tris(pentane-2,4-diol)
CID 158841258
(1Z)-1-[(3Z)-3-(4,4-dimethyl-2-oxo-pentylidene)-1,4-dihydroquinoxalin-2-ylidene]-4,4-dimethyl-pentan-2-one
CID 135434934
3-(3-(Hex-1-yn-1-yl)quinoxalin-2-yl)prop-2-yn-1-ol
CID 146020878

Frequently Asked Questions

What is the IUPAC name of iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol?
The IUPAC name of iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol (CID 58330976) is iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol.
What is the SMILES notation for iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol?
The canonical SMILES for iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol is CC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Ir].
What is the InChIKey of iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol?
The InChIKey is KRZCCQCAWXVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N3.C5H12O2.Ir/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-4(6)3-5(2)7;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol?
iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol has a molecular weight of 540.64 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol is sourced from PubChem (CID 58330976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).