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

C73H64BBr2F2N11O3SY — CID 159563394

IUPACN-[(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
SMILESC.CC(C)(C)S(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.Cc1ccncc1.NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3F)c2)c2ccccc21.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.OB(O)c1cccnc1F.[Y]
InChIInChI=1S/C24H17FN4.C19H14BrN3.C18H17BrN2OS.C6H7N.C5H5BFNO2.CH4.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;1-18(2,3)23(22)21-17(13-8-6-9-15(19)11-13)16-10-5-4-7-14(16)12-20;1-6-2-4-7-5-3-6;7-5-4(6(9)10)2-1-3-8-5;;/h1-15H,(H2,26,29);1-12H,(H2,21,23);4-11H,1-3H3;2-5H,1H3;1-3,9-10H;1H4;
InChIKeyMGXDQRREXVVECB-UHFFFAOYSA-N
MW1472.98 g/mol
LogP13.69
Rot. Bonds9

About 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

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 (PubChem CID 159563394) has the molecular formula C73H64BBr2F2N11O3SY and a molecular weight of 1472.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159563394
Molecular FormulaC73H64BBr2F2N11O3SY
Molecular Weight1472.98 g/mol
Exact Mass1470.24
IUPAC NameN-[(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
SMILESC.CC(C)(C)S(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.Cc1ccncc1.NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3F)c2)c2ccccc21.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.OB(O)c1cccnc1F.[Y]
InChIInChI=1S/C24H17FN4.C19H14BrN3.C18H17BrN2OS.C6H7N.C5H5BFNO2.CH4.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;1-18(2,3)23(22)21-17(13-8-6-9-15(19)11-13)16-10-5-4-7-14(16)12-20;1-6-2-4-7-5-3-6;7-5-4(6(9)10)2-1-3-8-5;;/h1-15H,(H2,26,29);1-12H,(H2,21,23);4-11H,1-3H3;2-5H,1H3;1-3,9-10H;1H4;
InChIKeyMGXDQRREXVVECB-UHFFFAOYSA-N
XLogP13.69
TPSA234.89 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.98
LogP ≤ 513.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzonitrile;(3-bromo-5-fluorophenyl)boronic acid;2-(3-bromo-5-fluorophenyl)-4-phenylpyridine;2-bromo-4-phenylpyridine;3-fluoro-N-(2-phenylphenyl)-5-(4-phenyl-2-pyridinyl)aniline;3-(N-[3-fluoro-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-2-phenylanilino)-5-(4-phenyl-2-pyridinyl)benzene-4-ide-1-carbonitrile;3-(N-[3-fluoro-5-(4-phenyl-2-pyridinyl)phenyl]-2-phenylanilino)-5-(4-phenyl-2-pyridinyl)benzonitrile;2-phenylaniline;platinum(2+)
CID 157221430
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
benzonitrile;(3-bromo-5-fluorophenyl)boronic acid;2-(3-bromo-5-fluorophenyl)-5-methyl-4-phenylpyridine;2-bromo-5-methyl-4-phenylpyridine;3-fluoro-N-[3-fluoro-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-5-(5-methyl-4-phenyl-2-pyridinyl)-N-(2-phenylphenyl)benzene-6-id-1-amine;3-fluoro-N-[3-fluoro-5-(5-methyl-4-phenyl-2-pyridinyl)phenyl]-5-(5-methyl-4-phenyl-2-pyridinyl)-N-(2-phenylphenyl)aniline;2-phenylaniline;platinum(2+)
CID 158234505
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)S(=O)N=C(c1cccc(Br)c1)c1ccccc1C#N.Cc1ccncc1.NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3F)c2)c2ccccc21.NC1=NC(c2ccncc2)(c2cccc(Br)c2)c2ccccc21.OB(O)c1cccnc1F.[Y].
What is the InChIKey of 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?
The InChIKey is MGXDQRREXVVECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4.C19H14BrN3.C18H17BrN2OS.C6H7N.C5H5BFNO2.CH4.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;1-18(2,3)23(22)21-17(13-8-6-9-15(19)11-13)16-10-5-4-7-14(16)12-20;1-6-2-4-7-5-3-6;7-5-4(6(9)10)2-1-3-8-5;;/h1-15H,(H2,26,29);1-12H,(H2,21,23);4-11H,1-3H3;2-5H,1H3;1-3,9-10H;1H4;.
What are the key properties of 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?
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 has a molecular weight of 1472.98 g/mol, XLogP of 13.69, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159563394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).