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

C20H22FIrN2O4- — CID 58330977

IUPAC1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium
SMILESCOC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.[Ir]
InChIInChI=1S/C15H10FN2.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;;
InChIKeyLFZGNKVXKBYGQA-UHFFFAOYSA-N
MW565.62 g/mol
LogP2.85
Rot. Bonds5

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

1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium (PubChem CID 58330977) has the molecular formula C20H22FIrN2O4- and a molecular weight of 565.62 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium
PubChem CID58330977
Molecular FormulaC20H22FIrN2O4-
Molecular Weight565.62 g/mol
Exact Mass566.12
IUPAC Name1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium
SMILESCOC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.[Ir]
InChIInChI=1S/C15H10FN2.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;;
InChIKeyLFZGNKVXKBYGQA-UHFFFAOYSA-N
XLogP2.85
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 52.85
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 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium (CID 58330977) is 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium is COC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.[Ir].
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium?
The InChIKey is LFZGNKVXKBYGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN2.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 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium?
1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium has a molecular weight of 565.62 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;iridium is sourced from PubChem (CID 58330977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).