2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)

C71H55F2Ir4N8O12S4-3 — CID 158166437

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H11F2N2.2C11H8N.4C9H7NO3S.4Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8;;;;/h3,5-8H,1-2H3;2*1-6,8-9H;4*1-6H,(H,11,12,13);;;;/q3*-1;;;;;;;;
InChIKeyRCSLUGAURAZTJG-UHFFFAOYSA-N
MW2147.40 g/mol
LogP13.91
Rot. Bonds8

About 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)

2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid) (PubChem CID 158166437) has the molecular formula C71H55F2Ir4N8O12S4-3 and a molecular weight of 2147.40 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid).

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)
PubChem CID158166437
Molecular FormulaC71H55F2Ir4N8O12S4-3
Molecular Weight2147.40 g/mol
Exact Mass2149.13
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H11F2N2.2C11H8N.4C9H7NO3S.4Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8;;;;/h3,5-8H,1-2H3;2*1-6,8-9H;4*1-6H,(H,11,12,13);;;;/q3*-1;;;;;;;;
InChIKeyRCSLUGAURAZTJG-UHFFFAOYSA-N
XLogP13.91
TPSA310.95 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002147.40
LogP ≤ 513.91
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)
CID 168336993
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
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;quinoline-8-sulfonic acid
CID 57752165
Bis(iridium);2-phenylpyridine;pyridine-2-sulfonic acid;quinoline-2-sulfonic acid
CID 157834332
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
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
Acetic acid;bis(benzo[h]quinolin-10-yl(quinolin-8-ylsulfonyl)azanide);bis(2,6-dimethylpyridine);bis(fluoropalladium(1+));bis(palladium);bis(2-phenylpyridine)
CID 159994126
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
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic acid;quinoline-2-sulfonic acid
CID 160957097
4-(4-Cyclopropylpiperazin-1-yl)-3-(difluoromethyl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)sulfonylindole;3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-propan-2-ylpiperazin-1-yl)indole
CID 161266092
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tetrakis(iridium);2-phenylpyridine;pyridine-2-sulfonic acid;tris(quinoline-2-sulfonic acid)
CID 161308812

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)?
The IUPAC name of 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) is 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid).
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid) is CN(C)c1ccnc(-c2[c-]cc(F)cc2F)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].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)?
The InChIKey is RCSLUGAURAZTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.2C11H8N.4C9H7NO3S.4Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8;;;;/h3,5-8H,1-2H3;2*1-6,8-9H;4*1-6H,(H,11,12,13);;;;/q3*-1;;;;;;;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid)?
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid) has a molecular weight of 2147.40 g/mol, XLogP of 13.91, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tetrakis(iridium);bis(2-phenylpyridine);tetrakis(quinoline-8-sulfonic acid) is sourced from PubChem (CID 158166437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).