iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline

C20H19F3IrNO2- — CID 58841508

IUPACiridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
SMILESCC(O)CC(C)O.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1F.[Ir]
InChIInChI=1S/C15H7F3N.C5H12O2.Ir/c16-12-7-10(8-13(17)14(12)18)15-11-4-2-1-3-9(11)5-6-19-15;1-4(6)3-5(2)7;/h1-7H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyUDMJYLALDDISQD-UHFFFAOYSA-N
MW554.59 g/mol
LogP4.25
Rot. Bonds3

About iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline

iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline (PubChem CID 58841508) has the molecular formula C20H19F3IrNO2- and a molecular weight of 554.59 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
PubChem CID58841508
Molecular FormulaC20H19F3IrNO2-
Molecular Weight554.59 g/mol
Exact Mass555.10
IUPAC Nameiridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
SMILESCC(O)CC(C)O.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1F.[Ir]
InChIInChI=1S/C15H7F3N.C5H12O2.Ir/c16-12-7-10(8-13(17)14(12)18)15-11-4-2-1-3-9(11)5-6-19-15;1-4(6)3-5(2)7;/h1-7H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyUDMJYLALDDISQD-UHFFFAOYSA-N
XLogP4.25
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-indol-1-ylpropan-2-ol
CID 177371280
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylindol-1-yl)propan-2-ol
CID 177371283
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluoroindol-1-yl)propan-2-ol
CID 177371292
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-fluoroindol-1-yl)propan-2-ol
CID 177371293
(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
3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
CID 58219443
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
Iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536601

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline?
The IUPAC name of iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline (CID 58841508) is iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline is CC(O)CC(C)O.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1F.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline?
The InChIKey is UDMJYLALDDISQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N.C5H12O2.Ir/c16-12-7-10(8-13(17)14(12)18)15-11-4-2-1-3-9(11)5-6-19-15;1-4(6)3-5(2)7;/h1-7H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline?
iridium;pentane-2,4-diol;1-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline has a molecular weight of 554.59 g/mol, XLogP of 4.25, 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-(3,4,5-trifluorobenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 58841508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).