lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide

C40H33Br2LiN6OS — CID 159649790

IUPAClithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide
SMILESC.CS(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.[Li+].[c-]1ccncc1
InChIInChI=1S/C19H14BrN3.C15H11BrN2OS.C5H4N.CH4.Li/c20-15-5-3-4-14(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;1-2-4-6-5-3-1;;/h1-12H,(H2,21,23);2-9H,1H3;2-5H;1H4;/q;;-1;;+1
InChIKeyRMRWOUVGHJIYRR-UHFFFAOYSA-N
MW812.56 g/mol
LogP5.83
Rot. Bonds5

About lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide

lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide (PubChem CID 159649790) has the molecular formula C40H33Br2LiN6OS and a molecular weight of 812.56 g/mol. Its IUPAC name is lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide.

Molecular Properties

Compound Namelithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide
PubChem CID159649790
Molecular FormulaC40H33Br2LiN6OS
Molecular Weight812.56 g/mol
Exact Mass810.10
IUPAC Namelithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide
SMILESC.CS(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.[Li+].[c-]1ccncc1
InChIInChI=1S/C19H14BrN3.C15H11BrN2OS.C5H4N.CH4.Li/c20-15-5-3-4-14(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;1-2-4-6-5-3-1;;/h1-12H,(H2,21,23);2-9H,1H3;2-5H;1H4;/q;;-1;;+1
InChIKeyRMRWOUVGHJIYRR-UHFFFAOYSA-N
XLogP5.83
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-Bromophenyl)-1-(2-ethylpyridin-4-yl)-1H-isoindol-3-amine
CID 59596298
1-Amino-3-(3-bromophenyl)-3-pyridin-4-ylisoindole-5-carbonitrile
CID 68874769
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
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
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
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;methane;4H-pyridin-4-ide?
The IUPAC name of lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide (CID 159649790) is lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide.
What is the SMILES notation for lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide?
The canonical SMILES for lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide is C.CS(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.[Li+].[c-]1ccncc1.
What is the InChIKey of lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide?
The InChIKey is RMRWOUVGHJIYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3.C15H11BrN2OS.C5H4N.CH4.Li/c20-15-5-3-4-14(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;1-2-4-6-5-3-1;;/h1-12H,(H2,21,23);2-9H,1H3;2-5H;1H4;/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;methane;4H-pyridin-4-ide?
lithium;N-[(3-bromophenyl)-(2-cyanophenyl)methylidene]methanesulfinamide;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;methane;4H-pyridin-4-ide has a molecular weight of 812.56 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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;methane;4H-pyridin-4-ide is sourced from PubChem (CID 159649790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).