2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide

C18H12F5IrN3O2S-2 — CID 20807187

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C11H6F2N.C7H6F3N2O2S.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-7(9,10)15(13,14)12-5-6-3-1-2-4-11-6;/h1-4,6-7H;1-4H,5H2;/q2*-1;
InChIKeyRSIGRSCBGSOZRF-UHFFFAOYSA-N
MW621.59 g/mol
LogP4.63
Rot. Bonds4

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide (PubChem CID 20807187) has the molecular formula C18H12F5IrN3O2S-2 and a molecular weight of 621.59 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
PubChem CID20807187
Molecular FormulaC18H12F5IrN3O2S-2
Molecular Weight621.59 g/mol
Exact Mass622.02
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C11H6F2N.C7H6F3N2O2S.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-7(9,10)15(13,14)12-5-6-3-1-2-4-11-6;/h1-4,6-7H;1-4H,5H2;/q2*-1;
InChIKeyRSIGRSCBGSOZRF-UHFFFAOYSA-N
XLogP4.63
TPSA74.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide with MolForge

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Related Compounds

2,2'-Bipyridine; ((trifluoromethyl)sulfanyl)copper
CID 155885012
N,N'-difluoro-2,2'-bipyridinium bis(trifluoromethane-sulfonate)
CID 10814995
[Fe(OTf)2(bpbp)]
CID 53314869
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53350281
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
2,2'-Bipyridyl-9-boroniumbicyclo[3.3.1]nonane trifluoromethanesulfonate
CID 139064871
Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
CID 139069240
{N,N'-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-kappa^4^N,N',N'',N'''}bis(trifluoromethanesulfanato-kappaO)copper(II)
CID 139075450
Mayer22
CID 139114328
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;platinum(2+);bis(trifluoromethanesulfonate)
CID 139117502

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide (CID 20807187) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)([N-]Cc1ccccn1)C(F)(F)F.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide?
The InChIKey is RSIGRSCBGSOZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.C7H6F3N2O2S.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-7(9,10)15(13,14)12-5-6-3-1-2-4-11-6;/h1-4,6-7H;1-4H,5H2;/q2*-1;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide has a molecular weight of 621.59 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 20807187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).