lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium

C68H51BBr2F2LiN11O3SY — CID 158566982

IUPAClithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium
SMILESCS(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3F)c2)c2ccccc21.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.OB(O)c1cccnc1F.[Li+].[Y].[c-]1ccncc1
InChIInChI=1S/C24H17FN4.C19H14BrN3.C15H11BrN2OS.C5H5BFNO2.C5H4N.Li.Y/c25-22-19(8-4-12-28-22)16-5-3-6-18(15-16)24(17-10-13-27-14-11-17)21-9-2-1-7-20(21)23(26)29-24;20-15-5-3-4-14(12-15)19(13-8-10-22-11-9-13)17-7-2-1-6-16(17)18(21)23-19;1-20(19)18-15(11-6-4-7-13(16)9-11)14-8-3-2-5-12(14)10-17;7-5-4(6(9)10)2-1-3-8-5;1-2-4-6-5-3-1;;/h1-15H,(H2,26,29);1-12H,(H2,21,23);2-9H,1H3;1-3,9-10H;2-5H;;/q;;;;-1;+1;
InChIKeyDKULUNSCERFSLI-UHFFFAOYSA-N
MW1406.76 g/mol
LogP8.38
Rot. Bonds9

About lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium

lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium (PubChem CID 158566982) has the molecular formula C68H51BBr2F2LiN11O3SY and a molecular weight of 1406.76 g/mol. Its IUPAC name is lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium.

Molecular Properties

Compound Namelithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium
PubChem CID158566982
Molecular FormulaC68H51BBr2F2LiN11O3SY
Molecular Weight1406.76 g/mol
Exact Mass1404.15
IUPAC Namelithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium
SMILESCS(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3F)c2)c2ccccc21.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.OB(O)c1cccnc1F.[Li+].[Y].[c-]1ccncc1
InChIInChI=1S/C24H17FN4.C19H14BrN3.C15H11BrN2OS.C5H5BFNO2.C5H4N.Li.Y/c25-22-19(8-4-12-28-22)16-5-3-6-18(15-16)24(17-10-13-27-14-11-17)21-9-2-1-7-20(21)23(26)29-24;20-15-5-3-4-14(12-15)19(13-8-10-22-11-9-13)17-7-2-1-6-16(17)18(21)23-19;1-20(19)18-15(11-6-4-7-13(16)9-11)14-8-3-2-5-12(14)10-17;7-5-4(6(9)10)2-1-3-8-5;1-2-4-6-5-3-1;;/h1-15H,(H2,26,29);1-12H,(H2,21,23);2-9H,1H3;1-3,9-10H;2-5H;;/q;;;;-1;+1;
InChIKeyDKULUNSCERFSLI-UHFFFAOYSA-N
XLogP8.38
TPSA234.89 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.76
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium with MolForge

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Related Compounds

N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;methane;hydroiodide
CID 158186328
N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-(3-fluoro-4-pyridinyl)isoindol-1-amine;3-fluoropyridine;hydroiodide
CID 158416787
N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;methane;4-methylpyridine;yttrium
CID 159563394
lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide
CID 159649790
3-(3-Bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159831241
5-[3-(3-Amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane
CID 160301124
3-(3-Bromophenyl)-3-pyridin-4-ylisoindol-1-amine;deuterium monohydride;3-[3-(5-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane
CID 160962990
5-[3-(3-Amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane
CID 160990578
dilithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;2-methylpropane;4H-pyridin-4-ide
CID 161744262

Frequently Asked Questions

What is the IUPAC name of lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium?
The IUPAC name of lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium (CID 158566982) is lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium.
What is the SMILES notation for lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium?
The canonical SMILES for lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium is CS(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3F)c2)c2ccccc21.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.OB(O)c1cccnc1F.[Li+].[Y].[c-]1ccncc1.
What is the InChIKey of lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium?
The InChIKey is DKULUNSCERFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4.C19H14BrN3.C15H11BrN2OS.C5H5BFNO2.C5H4N.Li.Y/c25-22-19(8-4-12-28-22)16-5-3-6-18(15-16)24(17-10-13-27-14-11-17)21-9-2-1-7-20(21)23(26)29-24;20-15-5-3-4-14(12-15)19(13-8-10-22-11-9-13)17-7-2-1-6-16(17)18(21)23-19;1-20(19)18-15(11-6-4-7-13(16)9-11)14-8-3-2-5-12(14)10-17;7-5-4(6(9)10)2-1-3-8-5;1-2-4-6-5-3-1;;/h1-15H,(H2,26,29);1-12H,(H2,21,23);2-9H,1H3;1-3,9-10H;2-5H;;/q;;;;-1;+1;.
What are the key properties of lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium?
lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium has a molecular weight of 1406.76 g/mol, XLogP of 8.38, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;(2-fluoro-3-pyridinyl)boronic acid;3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-pyridin-4-ylisoindol-1-amine;4H-pyridin-4-ide;yttrium is sourced from PubChem (CID 158566982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).