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)

C79H59F6Ir4N9O12S4-4 — CID 161308812

IUPAC2-(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)
SMILESCN(C)c1ccnc(-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)c1ccc2ccccc2n1.O=S(=O)(O)c1ccc2ccccc2n1.O=S(=O)(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H11F2N2.C12H8F2N.C11H6F2N.C11H8N.3C9H7NO3S.C5H5NO3S.4Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;7-10(8,9)5-3-1-2-4-6-5;;;;/h3,5-8H,1-2H3;2,4-7H,1H3;1-4,6-7H;1-6,8-9H;3*1-6H,(H,11,12,13);1-4H,(H,7,8,9);;;;/q4*-1;;;;;;;;
InChIKeyFMLBUWMLJBWEHM-UHFFFAOYSA-N
MW2337.52 g/mol
LogP16.17
Rot. Bonds9

About 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)

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) (PubChem CID 161308812) has the molecular formula C79H59F6Ir4N9O12S4-4 and a molecular weight of 2337.52 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-(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)
PubChem CID161308812
Molecular FormulaC79H59F6Ir4N9O12S4-4
Molecular Weight2337.52 g/mol
Exact Mass2339.16
IUPAC Name2-(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)
SMILESCN(C)c1ccnc(-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)c1ccc2ccccc2n1.O=S(=O)(O)c1ccc2ccccc2n1.O=S(=O)(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H11F2N2.C12H8F2N.C11H6F2N.C11H8N.3C9H7NO3S.C5H5NO3S.4Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;7-10(8,9)5-3-1-2-4-6-5;;;;/h3,5-8H,1-2H3;2,4-7H,1H3;1-4,6-7H;1-6,8-9H;3*1-6H,(H,11,12,13);1-4H,(H,7,8,9);;;;/q4*-1;;;;;;;;
InChIKeyFMLBUWMLJBWEHM-UHFFFAOYSA-N
XLogP16.17
TPSA323.84 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002337.52
LogP ≤ 516.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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;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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CN(C)c1ccnc(-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)c1ccc2ccccc2n1.O=S(=O)(O)c1ccc2ccccc2n1.O=S(=O)(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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)?
The InChIKey is FMLBUWMLJBWEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.C12H8F2N.C11H6F2N.C11H8N.3C9H7NO3S.C5H5NO3S.4Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*11-14(12,13)9-6-5-7-3-1-2-4-8(7)10-9;7-10(8,9)5-3-1-2-4-6-5;;;;/h3,5-8H,1-2H3;2,4-7H,1H3;1-4,6-7H;1-6,8-9H;3*1-6H,(H,11,12,13);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;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)?
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) has a molecular weight of 2337.52 g/mol, XLogP of 16.17, 9 rotatable bonds, 4 hydrogen bond donors, and 17 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;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) is sourced from PubChem (CID 161308812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).