1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol

C22H24F2IrNO2- — CID 58281763

IUPAC1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cc2ccnc(-c3[c-]c(F)ccc3F)c2cc1C.[Ir]
InChIInChI=1S/C17H12F2N.C5H12O2.Ir/c1-10-7-12-5-6-20-17(14(12)8-11(10)2)15-9-13(18)3-4-16(15)19;1-4(6)3-5(2)7;/h3-8H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyODFMBCACEFMTJS-UHFFFAOYSA-N
MW564.65 g/mol
LogP4.73
Rot. Bonds3

About 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol

1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol (PubChem CID 58281763) has the molecular formula C22H24F2IrNO2- and a molecular weight of 564.65 g/mol. Its IUPAC name is 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol
PubChem CID58281763
Molecular FormulaC22H24F2IrNO2-
Molecular Weight564.65 g/mol
Exact Mass565.14
IUPAC Name1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cc2ccnc(-c3[c-]c(F)ccc3F)c2cc1C.[Ir]
InChIInChI=1S/C17H12F2N.C5H12O2.Ir/c1-10-7-12-5-6-20-17(14(12)8-11(10)2)15-9-13(18)3-4-16(15)19;1-4(6)3-5(2)7;/h3-8H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyODFMBCACEFMTJS-UHFFFAOYSA-N
XLogP4.73
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol with MolForge

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Related Compounds

1-[2,3-Difluoro-4-(3-methylisoquinolin-7-yl)phenyl]but-3-yn-2-ol
CID 20663039
1-[2,3-Difluoro-4-(7-methylisoquinolin-3-yl)phenyl]but-3-yn-2-ol
CID 20663046
1-[2-Fluoro-4-(3-methylisoquinolin-7-yl)phenyl]but-3-yn-2-ol
CID 20663062
1-[2-Fluoro-4-(7-methylisoquinolin-3-yl)phenyl]but-3-yn-2-ol
CID 20663069
1-[3-(2,3-Difluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
CID 20663078
1-[3-(2-Fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
CID 20663079
1-[3-(3-Fluoro-4-methylphenyl)isoquinolin-7-yl]but-3-yn-2-ol
CID 20663080
1-[3-Fluoro-4-(3-methylisoquinolin-7-yl)phenyl]but-3-yn-2-ol
CID 20663086
1-[3-Fluoro-4-(7-methylisoquinolin-3-yl)phenyl]but-3-yn-2-ol
CID 20663093
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
CID 23047402
(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
CID 23047454
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543601

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol?
The IUPAC name of 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol (CID 58281763) is 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol.
What is the SMILES notation for 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol?
The canonical SMILES for 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1cc2ccnc(-c3[c-]c(F)ccc3F)c2cc1C.[Ir].
What is the InChIKey of 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol?
The InChIKey is ODFMBCACEFMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N.C5H12O2.Ir/c1-10-7-12-5-6-20-17(14(12)8-11(10)2)15-9-13(18)3-4-16(15)19;1-4(6)3-5(2)7;/h3-8H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol?
1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol has a molecular weight of 564.65 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorobenzene-6-id-1-yl)-6,7-dimethylisoquinoline;iridium;pentane-2,4-diol is sourced from PubChem (CID 58281763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).