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

C77H60F8Ir5N10O15S5-4 — CID 159162593

IUPAC2-(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
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccc2ccccc2n1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C13H11F2N2.2C12H8F2N.C11H6F2N.C9H7NO3S.4C5H5NO3S.5Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;4*7-10(8,9)5-3-1-2-4-6-5;;;;;/h3,5-8H,1-2H3;2*2,4-7H,1H3;1-4,6-7H;1-6H,(H,11,12,13);4*1-4H,(H,7,8,9);;;;;/q4*-1;;;;;;;;;;
InChIKeyJCIWRVWGSSSVAW-UHFFFAOYSA-N
MW2638.79 g/mol
LogP14.77
Rot. Bonds10

About 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

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 (PubChem CID 159162593) has the molecular formula C77H60F8Ir5N10O15S5-4 and a molecular weight of 2638.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159162593
Molecular FormulaC77H60F8Ir5N10O15S5-4
Molecular Weight2638.79 g/mol
Exact Mass2641.09
IUPAC Name2-(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
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccc2ccccc2n1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C13H11F2N2.2C12H8F2N.C11H6F2N.C9H7NO3S.4C5H5NO3S.5Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;4*7-10(8,9)5-3-1-2-4-6-5;;;;;/h3,5-8H,1-2H3;2*2,4-7H,1H3;1-4,6-7H;1-6H,(H,11,12,13);4*1-4H,(H,7,8,9);;;;;/q4*-1;;;;;;;;;;
InChIKeyJCIWRVWGSSSVAW-UHFFFAOYSA-N
XLogP14.77
TPSA391.10 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002638.79
LogP ≤ 514.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
5-Ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 162188897
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;quinoline-2-sulfonic acid
CID 57752172
Bis(4-tert-butylpyridine-2-sulfonic acid);4,6-dimethylpyrimidine-2-sulfonic acid;4,6-dimethyl-1,3,5-triazine-2-sulfonic acid;pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phenylquinoline;pyrimidine-4-sulfonic acid
CID 157181883
Tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
CID 157198542
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
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
bis(N-ethenyl-1-(4-methyl-2-pyridinyl)ethanimine);bis(N-ethenyl-1-pyridin-2-ylethanimine);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);bis(2-(4-methyl-2-pyridinyl)-4-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pyridine);octakis(2-(4-methyl-2-pyridinyl)pyridine-4-sulfonate);bis(2-pyridin-2-ylpyridine);bis(2-pyridin-2-yl-4-[(2-pyridin-2-yl-4-pyridinyl)methyl]pyridine);ruthenium
CID 159871929
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
Tetrakis(iridium);tetrakis(2-phenylquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
CID 160816497
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccc2ccccc2n1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is JCIWRVWGSSSVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.2C12H8F2N.C11H6F2N.C9H7NO3S.4C5H5NO3S.5Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;4*7-10(8,9)5-3-1-2-4-6-5;;;;;/h3,5-8H,1-2H3;2*2,4-7H,1H3;1-4,6-7H;1-6H,(H,11,12,13);4*1-4H,(H,7,8,9);;;;;/q4*-1;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2638.79 g/mol, XLogP of 14.77, 10 rotatable bonds, 5 hydrogen bond donors, and 20 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;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 is sourced from PubChem (CID 159162593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).