1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol

C20H20F2IrNO2- — CID 58841510

IUPAC1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir]
InChIInChI=1S/C15H8F2N.C5H12O2.Ir/c16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;1-4(6)3-5(2)7;/h1-5,7-9H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyFFSOLVWPKANENU-UHFFFAOYSA-N
MW536.60 g/mol
LogP4.12
Rot. Bonds3

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

1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol (PubChem CID 58841510) has the molecular formula C20H20F2IrNO2- and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol
PubChem CID58841510
Molecular FormulaC20H20F2IrNO2-
Molecular Weight536.60 g/mol
Exact Mass537.11
IUPAC Name1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir]
InChIInChI=1S/C15H8F2N.C5H12O2.Ir/c16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;1-4(6)3-5(2)7;/h1-5,7-9H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyFFSOLVWPKANENU-UHFFFAOYSA-N
XLogP4.12
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol 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 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol?
The IUPAC name of 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol (CID 58841510) is 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol.
What is the SMILES notation for 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol?
The canonical SMILES for 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol is CC(O)CC(C)O.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[Ir].
What is the InChIKey of 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol?
The InChIKey is FFSOLVWPKANENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N.C5H12O2.Ir/c16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;1-4(6)3-5(2)7;/h1-5,7-9H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol?
1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol has a molecular weight of 536.60 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;iridium;pentane-2,4-diol is sourced from PubChem (CID 58841510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).