2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium

C20H22ClIrN2O4- — CID 58330978

IUPAC2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium
SMILESCOC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.[Ir]
InChIInChI=1S/C15H10ClN2.C5H12O4.Ir/c1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-8-4(6)3-5(7)9-2;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyNDBYKVISWVHGDG-UHFFFAOYSA-N
MW582.08 g/mol
LogP3.36
Rot. Bonds5

About 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium

2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium (PubChem CID 58330978) has the molecular formula C20H22ClIrN2O4- and a molecular weight of 582.08 g/mol. Its IUPAC name is 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium.

Molecular Properties

Compound Name2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium
PubChem CID58330978
Molecular FormulaC20H22ClIrN2O4-
Molecular Weight582.08 g/mol
Exact Mass582.09
IUPAC Name2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium
SMILESCOC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.[Ir]
InChIInChI=1S/C15H10ClN2.C5H12O4.Ir/c1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-8-4(6)3-5(7)9-2;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyNDBYKVISWVHGDG-UHFFFAOYSA-N
XLogP3.36
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium?
The IUPAC name of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium (CID 58330978) is 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium.
What is the SMILES notation for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium?
The canonical SMILES for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium is COC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(Cl)cc1.[Ir].
What is the InChIKey of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium?
The InChIKey is NDBYKVISWVHGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN2.C5H12O4.Ir/c1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-8-4(6)3-5(7)9-2;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium?
2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium has a molecular weight of 582.08 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzene-6-id-1-yl)-3-methylquinoxaline;1,3-dimethoxypropane-1,3-diol;iridium is sourced from PubChem (CID 58330978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).