bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)

C82H56F8Ir4N8O12S4-4 — CID 158906858

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C12H8F2N.2C11H6F2N.4C9H7NO3S.4Ir/c2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8;;;;/h2*2,4-7H,1H3;2*1-4,6-7H;4*1-6H,(H,11,12,13);;;;/q4*-1;;;;;;;;
InChIKeyGMKSAFJJGPXDMG-UHFFFAOYSA-N
MW2394.51 g/mol
LogP17.84
Rot. Bonds8

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)

bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid) (PubChem CID 158906858) has the molecular formula C82H56F8Ir4N8O12S4-4 and a molecular weight of 2394.51 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid).

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)
PubChem CID158906858
Molecular FormulaC82H56F8Ir4N8O12S4-4
Molecular Weight2394.51 g/mol
Exact Mass2396.13
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C12H8F2N.2C11H6F2N.4C9H7NO3S.4Ir/c2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8;;;;/h2*2,4-7H,1H3;2*1-4,6-7H;4*1-6H,(H,11,12,13);;;;/q4*-1;;;;;;;;
InChIKeyGMKSAFJJGPXDMG-UHFFFAOYSA-N
XLogP17.84
TPSA320.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002394.51
LogP ≤ 517.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(N,N'-dimethyl-N,N'-di(quinolin-8-yl)propane-1,3-diamine);bis(iron(4+));tetrakis(trifluoromethanesulfonate)
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Bis[4-fluoro-N-(quinolin-8-yl)benzenesulfonamidato-kappa^2^N,N']copper(II) dichloromethane hemisolvate
CID 139069791
[Cd2(2,2'-bpy)4(H2O)2(1,5nds)](1,5nds).4H2O
CID 168337341
tetraoxidanium;bis(erbium(3+));tetrakis(1,10-phenanthroline);tris(2-[(E)-2-[4-[4-[(E)-2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate);dihydrate
CID 168349063
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-8-sulfonic acid
CID 57752162
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;quinoline-8-sulfonic acid
CID 57752164
Bis(iridium);2-phenylpyridine;pyridine-2-sulfonic acid;quinoline-2-sulfonic acid
CID 157834332
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)
CID 158166437
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(pyridine-2-sulfonic acid);quinoline-2-sulfonic acid
CID 159162593
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);pentakis(quinoline-8-sulfonic acid)
CID 160100431
Acetic acid;tetrakis(2,6-dimethylpyridine);bis(ethoxysulfonyl-(2-pyridin-2-ylphenyl)azanide);tetrakis(fluoropalladium(1+));tetrakis(palladium);tetrakis(2-phenylpyridine);tetrakis(pyridine);bis((2-pyridin-2-ylphenyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylazanide)
CID 160183893

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid) (CID 158906858) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid).
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid) is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.O=S(=O)(O)c1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)?
The InChIKey is GMKSAFJJGPXDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8F2N.2C11H6F2N.4C9H7NO3S.4Ir/c2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8;;;;/h2*2,4-7H,1H3;2*1-4,6-7H;4*1-6H,(H,11,12,13);;;;/q4*-1;;;;;;;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid)?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid) has a molecular weight of 2394.51 g/mol, XLogP of 17.84, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tetrakis(quinoline-8-sulfonic acid) is sourced from PubChem (CID 158906858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).