2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid

C96H67F10Ir4N7O12-4 — CID 158627751

IUPAC2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccc(C(=O)c2cc(-c3ccccn3)[c-]cc2F)cc1.O=C(O)c1ccccn1.O=C(c1c(F)c[c-]c(-c2ccccn2)c1F)c1c(F)c(F)c(F)c(F)c1F.O=C(c1ccc(F)cc1)c1cc(-c2ccccn2)[c-]cc1F.[C-]#[N+]c1c(-c2ccccn2)[c-]cc(C#N)c1C(=O)c1ccccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H10N3O.C19H13FNO.C18H5F7NO.C18H10F2NO.C6H5NO2.3C5H8O2.4Ir/c1-22-19-16(17-9-5-6-12-23-17)11-10-15(13-21)18(19)20(24)14-7-3-2-4-8-14;1-13-5-7-14(8-6-13)19(22)16-12-15(9-10-17(16)20)18-4-2-3-11-21-18;19-8-5-4-7(9-3-1-2-6-26-9)12(20)10(8)18(27)11-13(21)15(23)17(25)16(24)14(11)22;19-14-7-4-12(5-8-14)18(22)15-11-13(6-9-16(15)20)17-3-1-2-10-21-17;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;/h2-10,12H;2-8,10-12H,1H3;1-3,5-6H;1-5,7-11H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyVUQKSWMOEPBQNX-UHFFFAOYSA-N
MW2469.48 g/mol
LogP21.12
Rot. Bonds16

About 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid

2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid (PubChem CID 158627751) has the molecular formula C96H67F10Ir4N7O12-4 and a molecular weight of 2469.48 g/mol. Its IUPAC name is 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid
PubChem CID158627751
Molecular FormulaC96H67F10Ir4N7O12-4
Molecular Weight2469.48 g/mol
Exact Mass2471.32
IUPAC Name2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccc(C(=O)c2cc(-c3ccccn3)[c-]cc2F)cc1.O=C(O)c1ccccn1.O=C(c1c(F)c[c-]c(-c2ccccn2)c1F)c1c(F)c(F)c(F)c(F)c1F.O=C(c1ccc(F)cc1)c1cc(-c2ccccn2)[c-]cc1F.[C-]#[N+]c1c(-c2ccccn2)[c-]cc(C#N)c1C(=O)c1ccccc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H10N3O.C19H13FNO.C18H5F7NO.C18H10F2NO.C6H5NO2.3C5H8O2.4Ir/c1-22-19-16(17-9-5-6-12-23-17)11-10-15(13-21)18(19)20(24)14-7-3-2-4-8-14;1-13-5-7-14(8-6-13)19(22)16-12-15(9-10-17(16)20)18-4-2-3-11-21-18;19-8-5-4-7(9-3-1-2-6-26-9)12(20)10(8)18(27)11-13(21)15(23)17(25)16(24)14(11)22;19-14-7-4-12(5-8-14)18(22)15-11-13(6-9-16(15)20)17-3-1-2-10-21-17;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;/h2-10,12H;2-8,10-12H,1H3;1-3,5-6H;1-5,7-11H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyVUQKSWMOEPBQNX-UHFFFAOYSA-N
XLogP21.12
TPSA310.08 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002469.48
LogP ≤ 521.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid?
The IUPAC name of 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid (CID 158627751) is 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid.
What is the SMILES notation for 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid?
The canonical SMILES for 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccc(C(=O)c2cc(-c3ccccn3)[c-]cc2F)cc1.O=C(O)c1ccccn1.O=C(c1c(F)c[c-]c(-c2ccccn2)c1F)c1c(F)c(F)c(F)c(F)c1F.O=C(c1ccc(F)cc1)c1cc(-c2ccccn2)[c-]cc1F.[C-]#[N+]c1c(-c2ccccn2)[c-]cc(C#N)c1C(=O)c1ccccc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid?
The InChIKey is VUQKSWMOEPBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N3O.C19H13FNO.C18H5F7NO.C18H10F2NO.C6H5NO2.3C5H8O2.4Ir/c1-22-19-16(17-9-5-6-12-23-17)11-10-15(13-21)18(19)20(24)14-7-3-2-4-8-14;1-13-5-7-14(8-6-13)19(22)16-12-15(9-10-17(16)20)18-4-2-3-11-21-18;19-8-5-4-7(9-3-1-2-6-26-9)12(20)10(8)18(27)11-13(21)15(23)17(25)16(24)14(11)22;19-14-7-4-12(5-8-14)18(22)15-11-13(6-9-16(15)20)17-3-1-2-10-21-17;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;/h2-10,12H;2-8,10-12H,1H3;1-3,5-6H;1-5,7-11H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid?
2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid has a molecular weight of 2469.48 g/mol, XLogP of 21.12, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-isocyano-4-pyridin-2-ylbenzene-5-ide-1-carbonitrile;(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone;(4-fluorophenyl)-(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)methanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 158627751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).