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

C90H68F6Ir5N11O14S5-5 — CID 160957097

IUPAC2-(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
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)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)c1ccc2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H11F2N2.2C11H6F2N.2C11H8N.C9H7NO3S.C9H7NO2S.3C5H5NO3S.5Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;11-13(12)9-6-5-7-3-1-2-4-8(7)10-9;3*7-10(8,9)5-3-1-2-4-6-5;;;;;/h3,5-8H,1-2H3;2*1-4,6-7H;2*1-6,8-9H;1-6H,(H,11,12,13);1-6H,(H,11,12);3*1-4H,(H,7,8,9);;;;;/q5*-1;;;;;;;;;;
InChIKeyNNVNPVKAEJMLSZ-UHFFFAOYSA-N
MW2763.00 g/mol
LogP17.91
Rot. Bonds11

About 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

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 (PubChem CID 160957097) has the molecular formula C90H68F6Ir5N11O14S5-5 and a molecular weight of 2763.00 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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic 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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic acid;quinoline-2-sulfonic acid
PubChem CID160957097
Molecular FormulaC90H68F6Ir5N11O14S5-5
Molecular Weight2763.00 g/mol
Exact Mass2765.16
IUPAC Name2-(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
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)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)c1ccc2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H11F2N2.2C11H6F2N.2C11H8N.C9H7NO3S.C9H7NO2S.3C5H5NO3S.5Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;11-13(12)9-6-5-7-3-1-2-4-8(7)10-9;3*7-10(8,9)5-3-1-2-4-6-5;;;;;/h3,5-8H,1-2H3;2*1-4,6-7H;2*1-6,8-9H;1-6H,(H,11,12,13);1-6H,(H,11,12);3*1-4H,(H,7,8,9);;;;;/q5*-1;;;;;;;;;;
InChIKeyNNVNPVKAEJMLSZ-UHFFFAOYSA-N
XLogP17.91
TPSA386.92 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002763.00
LogP ≤ 517.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic acid;quinoline-2-sulfonic acid with MolForge

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Related Compounds

2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
CID 168821524
carbanide;bis(chloroiridium(2+));2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);bis(iridium(3+));tris(1-methoxy-N,N-dimethylmethanamine);methoxymethylbenzene;tris(2-phenylpyridine);dicyanide
CID 158441276
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59622169
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid
CID 91865877
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
2-cyclopenta-1,3-dien-1-ylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;hexakis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine-4-carbaldehyde;hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 161489073
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159841501
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-6-methylphenyl)pyridine;tris(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);2-(2-methylphenyl)quinoline;2-phenylquinoline;hexacyanide
CID 161279846
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid
CID 158707877
2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 58898335
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 158403336
2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-N,N-diphenylpyridin-4-amine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium)
CID 160973323

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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic 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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic acid;quinoline-2-sulfonic acid (CID 160957097) is 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.
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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic 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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic acid;quinoline-2-sulfonic acid is CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)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)c1ccc2ccccc2n1.[Ir].[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;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?
The InChIKey is NNVNPVKAEJMLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.2C11H6F2N.2C11H8N.C9H7NO3S.C9H7NO2S.3C5H5NO3S.5Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;11-13(12)9-6-5-7-3-1-2-4-8(7)10-9;3*7-10(8,9)5-3-1-2-4-6-5;;;;;/h3,5-8H,1-2H3;2*1-4,6-7H;2*1-6,8-9H;1-6H,(H,11,12,13);1-6H,(H,11,12);3*1-4H,(H,7,8,9);;;;;/q5*-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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic 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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic acid;quinoline-2-sulfonic acid has a molecular weight of 2763.00 g/mol, XLogP of 17.91, 11 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)pyridine);pentakis(iridium);bis(2-phenylpyridine);tris(pyridine-2-sulfonic acid);quinoline-2-sulfinic acid;quinoline-2-sulfonic acid is sourced from PubChem (CID 160957097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).