iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

C21H21F3IrNO2- — CID 58841511

IUPACiridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C16H9F3N.C5H12O2.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyXIDAUHNKHDIXRJ-UHFFFAOYSA-N
MW568.62 g/mol
LogP4.86
Rot. Bonds3

About iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 58841511) has the molecular formula C21H21F3IrNO2- and a molecular weight of 568.62 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID58841511
Molecular FormulaC21H21F3IrNO2-
Molecular Weight568.62 g/mol
Exact Mass569.12
IUPAC Nameiridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C16H9F3N.C5H12O2.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyXIDAUHNKHDIXRJ-UHFFFAOYSA-N
XLogP4.86
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(3-methyl-25-isoquinolin-2-yl)-2-propanol
CID 3246124
1,3-Bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide
CID 5351739
3-Isoquinolin-1-ylpropan-1-ol
CID 13191091
1-Ethoxybutane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
CID 20870844
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543601
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine;iridium;pentane-2,4-diol
CID 57543622
3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 58219437
3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
CID 58219443
(2S)-3-[5-[[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 58318066
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536597

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 58841511) is iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is CC(O)CC(C)O.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is XIDAUHNKHDIXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N.C5H12O2.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 568.62 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 58841511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).