1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)

C119H93F7Ir7N19O9-9 — CID 159252440

IUPAC1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1[CH-]N(c2[c-]ccc3c2oc2ccccc23)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1nc(C#N)c[c-]c1-c1cc(N(C)C)ccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccncc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C20H14N2O.C16H11N2.C14H10N5.C14H12N2.C13H10F3N2.2C10H5F2N2.2C6H5NO2.2C5H8O2.7Ir/c1-21-13-22(17-10-4-3-9-16(17)21)18-11-6-8-15-14-7-2-5-12-19(14)23-20(15)18;1-2-5-13(6-3-1)14-8-10-18-16(11-14)15-7-4-9-17-12-15;1-16-14-12(5-4-10(9-15)18-14)13-8-11(19(2)3)6-7-17-13;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;2*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;/h2-10,12-13H,1H3;1-6,8-12H;4,6-8H,2-3H3;2-7,9-11H,1H3;4-7H,1-2H3;2*1-3,5-6H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q-2;2*-1;-2;3*-1;;;;;;;;;;;
InChIKeyJUNWAGXITJBENT-UHFFFAOYSA-N
MW3411.68 g/mol
LogP25.97
Rot. Bonds13

About 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) (PubChem CID 159252440) has the molecular formula C119H93F7Ir7N19O9-9 and a molecular weight of 3411.68 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid).

Molecular Properties

Compound Name1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
PubChem CID159252440
Molecular FormulaC119H93F7Ir7N19O9-9
Molecular Weight3411.68 g/mol
Exact Mass3415.47
IUPAC Name1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1[CH-]N(c2[c-]ccc3c2oc2ccccc23)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1nc(C#N)c[c-]c1-c1cc(N(C)C)ccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccncc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C20H14N2O.C16H11N2.C14H10N5.C14H12N2.C13H10F3N2.2C10H5F2N2.2C6H5NO2.2C5H8O2.7Ir/c1-21-13-22(17-10-4-3-9-16(17)21)18-11-6-8-15-14-7-2-5-12-19(14)23-20(15)18;1-2-5-13(6-3-1)14-8-10-18-16(11-14)15-7-4-9-17-12-15;1-16-14-12(5-4-10(9-15)18-14)13-8-11(19(2)3)6-7-17-13;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;2*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;/h2-10,12-13H,1H3;1-6,8-12H;4,6-8H,2-3H3;2-7,9-11H,1H3;4-7H,1-2H3;2*1-3,5-6H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q-2;2*-1;-2;3*-1;;;;;;;;;;;
InChIKeyJUNWAGXITJBENT-UHFFFAOYSA-N
XLogP25.97
TPSA361.37 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003411.68
LogP ≤ 525.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?
The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) (CID 159252440) is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid).
What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?
The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1[CH-]N(c2[c-]ccc3c2oc2ccccc23)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1nc(C#N)c[c-]c1-c1cc(N(C)C)ccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccncc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?
The InChIKey is JUNWAGXITJBENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O.C16H11N2.C14H10N5.C14H12N2.C13H10F3N2.2C10H5F2N2.2C6H5NO2.2C5H8O2.7Ir/c1-21-13-22(17-10-4-3-9-16(17)21)18-11-6-8-15-14-7-2-5-12-19(14)23-20(15)18;1-2-5-13(6-3-1)14-8-10-18-16(11-14)15-7-4-9-17-12-15;1-16-14-12(5-4-10(9-15)18-14)13-8-11(19(2)3)6-7-17-13;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;2*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;/h2-10,12-13H,1H3;1-6,8-12H;4,6-8H,2-3H3;2-7,9-11H,1H3;4-7H,1-2H3;2*1-3,5-6H;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;;/q-2;2*-1;-2;3*-1;;;;;;;;;;;.
What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) has a molecular weight of 3411.68 g/mol, XLogP of 25.97, 13 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);5-[4-(dimethylamino)-2-pyridinyl]-6-isocyano-4H-pyridin-4-ide-2-carbonitrile;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-phenyl-2-(4H-pyridin-4-id-3-yl)pyridine;bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 159252440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).