1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

C18H14F3IrNO2 — CID 58986608

IUPAC1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESFC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C16H9F3N.C2H4O2.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-2(3)4;/h1-5,7-10H;1H3,(H,3,4);/q-1;;/p+1
InChIKeyFGHMSTLLPBOFNG-UHFFFAOYSA-O
MW525.53 g/mol
LogP4.78
Rot. Bonds1

About 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline

1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 58986608) has the molecular formula C18H14F3IrNO2 and a molecular weight of 525.53 g/mol. Its IUPAC name is 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Name1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID58986608
Molecular FormulaC18H14F3IrNO2
Molecular Weight525.53 g/mol
Exact Mass526.06
IUPAC Name1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESFC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[H]/[O+]=C(\C)O.[Ir]
InChIInChI=1S/C16H9F3N.C2H4O2.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-2(3)4;/h1-5,7-10H;1H3,(H,3,4);/q-1;;/p+1
InChIKeyFGHMSTLLPBOFNG-UHFFFAOYSA-O
XLogP4.78
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methylisoquinoline
CID 14306
1-Methylisoquinoline
CID 15592
1-(Difluoromethyl)isoquinoline
CID 68584414
N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
CID 44536409
1-(Heptafluoropropyl)isoquinoline
CID 12507585
6-Fluoro-3-(2-fluorophenyl)isoquinoline
CID 25058380
3-(1-Cyclohexenyl)-6-fluoroisoquinoline
CID 25058381
7-Fluoro-3-(2-fluorophenyl)isoquinoline
CID 25058386
(2Z)-1-methyl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline;2,2,2-trifluoroacetate
CID 145962417
1-[(E)-2-(2,4-difluorophenyl)ethenyl]isoquinoline
CID 172453143
1-[(E)-2-(3,4-difluorophenyl)ethenyl]isoquinoline
CID 172460192
5-(Heptafluoropropyl)-1-methylisoquinoline
CID 125474383

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 58986608) is 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[H]/[O+]=C(\C)O.[Ir].
What is the InChIKey of 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is FGHMSTLLPBOFNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H9F3N.C2H4O2.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-2(3)4;/h1-5,7-10H;1H3,(H,3,4);/q-1;;/p+1.
What are the key properties of 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 525.53 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 58986608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).