3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)

C206H217B2I2MnN21O23P4PdSi3 — CID 158532909

IUPAC3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(C#N)ccc23)cc2cc(CO)ccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CC(C)(C)OC(=O)n1ccc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CCO.COC(=O)c1ccc2[nH]ccc2c1.Cc1ccc(C#N)cc1N.Cc1ccc(C#N)cc1[N+](=O)[O-].N#Cc1ccc2c(I)[nH]nc2c1.N#Cc1ccc2c(I)[nH]nc2c1.N#Cc1ccc2cn[nH]c2c1.O=[Mn]=O.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N4O3.2C20H32BNO5Si.C20H31NO3Si.4C18H15P.C10H9NO2.2C8H4IN3.C8H5N3.C8H6N2O2.C8H8N2.C2H6O.Mn.2O.Pd/c1-22(2,3)29-21(28)26-18-7-5-14(12-27)8-15(18)10-19(26)20-16-6-4-13(11-23)9-17(16)24-25-20;2*1-19(2,3)27-18(23)22-16-10-9-14(11-15(16)12-17(22)21(24)25)13-26-28(7,8)20(4,5)6;1-19(2,3)24-18(22)21-12-11-16-13-15(9-10-17(16)21)14-23-25(7,8)20(4,5)6;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;2*9-8-6-2-1-5(4-10)3-7(6)11-12-8;9-4-6-1-2-7-5-10-11-8(7)3-6;1-6-2-3-7(5-9)4-8(6)10(11)12;1-6-2-3-7(5-9)4-8(6)10;1-2-3;;;;/h4-10,27H,12H2,1-3H3,(H,24,25);2*9-12,24-25H,13H2,1-8H3;9-13H,14H2,1-8H3;4*1-15H;2-6,11H,1H3;2*1-3H,(H,11,12);1-3,5H,(H,10,11);2-4H,1H3;2-4H,10H2,1H3;3H,2H2,1H3;;;;
InChIKeyVRMIEHZCUBPSFX-UHFFFAOYSA-N
MW4000.07 g/mol
LogP41.76
Rot. Bonds27

About 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)

3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane) (PubChem CID 158532909) has the molecular formula C206H217B2I2MnN21O23P4PdSi3 and a molecular weight of 4000.07 g/mol. Its IUPAC name is 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)
PubChem CID158532909
Molecular FormulaC206H217B2I2MnN21O23P4PdSi3
Molecular Weight4000.07 g/mol
Exact Mass3997.14
IUPAC Name3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(C#N)ccc23)cc2cc(CO)ccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CC(C)(C)OC(=O)n1ccc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CCO.COC(=O)c1ccc2[nH]ccc2c1.Cc1ccc(C#N)cc1N.Cc1ccc(C#N)cc1[N+](=O)[O-].N#Cc1ccc2c(I)[nH]nc2c1.N#Cc1ccc2c(I)[nH]nc2c1.N#Cc1ccc2cn[nH]c2c1.O=[Mn]=O.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N4O3.2C20H32BNO5Si.C20H31NO3Si.4C18H15P.C10H9NO2.2C8H4IN3.C8H5N3.C8H6N2O2.C8H8N2.C2H6O.Mn.2O.Pd/c1-22(2,3)29-21(28)26-18-7-5-14(12-27)8-15(18)10-19(26)20-16-6-4-13(11-23)9-17(16)24-25-20;2*1-19(2,3)27-18(23)22-16-10-9-14(11-15(16)12-17(22)21(24)25)13-26-28(7,8)20(4,5)6;1-19(2,3)24-18(22)21-12-11-16-13-15(9-10-17(16)21)14-23-25(7,8)20(4,5)6;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;2*9-8-6-2-1-5(4-10)3-7(6)11-12-8;9-4-6-1-2-7-5-10-11-8(7)3-6;1-6-2-3-7(5-9)4-8(6)10(11)12;1-6-2-3-7(5-9)4-8(6)10;1-2-3;;;;/h4-10,27H,12H2,1-3H3,(H,24,25);2*9-12,24-25H,13H2,1-8H3;9-13H,14H2,1-8H3;4*1-15H;2-6,11H,1H3;2*1-3H,(H,11,12);1-3,5H,(H,10,11);2-4H,1H3;2-4H,10H2,1H3;3H,2H2,1H3;;;;
InChIKeyVRMIEHZCUBPSFX-UHFFFAOYSA-N
XLogP41.76
TPSA676.84 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms263
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004000.07
LogP ≤ 541.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane) (CID 158532909) is 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane) is CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(C#N)ccc23)cc2cc(CO)ccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CC(C)(C)OC(=O)n1ccc2cc(CO[Si](C)(C)C(C)(C)C)ccc21.CCO.COC(=O)c1ccc2[nH]ccc2c1.Cc1ccc(C#N)cc1N.Cc1ccc(C#N)cc1[N+](=O)[O-].N#Cc1ccc2c(I)[nH]nc2c1.N#Cc1ccc2c(I)[nH]nc2c1.N#Cc1ccc2cn[nH]c2c1.O=[Mn]=O.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)?
The InChIKey is VRMIEHZCUBPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3.2C20H32BNO5Si.C20H31NO3Si.4C18H15P.C10H9NO2.2C8H4IN3.C8H5N3.C8H6N2O2.C8H8N2.C2H6O.Mn.2O.Pd/c1-22(2,3)29-21(28)26-18-7-5-14(12-27)8-15(18)10-19(26)20-16-6-4-13(11-23)9-17(16)24-25-20;2*1-19(2,3)27-18(23)22-16-10-9-14(11-15(16)12-17(22)21(24)25)13-26-28(7,8)20(4,5)6;1-19(2,3)24-18(22)21-12-11-16-13-15(9-10-17(16)21)14-23-25(7,8)20(4,5)6;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;2*9-8-6-2-1-5(4-10)3-7(6)11-12-8;9-4-6-1-2-7-5-10-11-8(7)3-6;1-6-2-3-7(5-9)4-8(6)10(11)12;1-6-2-3-7(5-9)4-8(6)10;1-2-3;;;;/h4-10,27H,12H2,1-3H3,(H,24,25);2*9-12,24-25H,13H2,1-8H3;9-13H,14H2,1-8H3;4*1-15H;2-6,11H,1H3;2*1-3H,(H,11,12);1-3,5H,(H,10,11);2-4H,1H3;2-4H,10H2,1H3;3H,2H2,1H3;;;;.
What are the key properties of 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane)?
3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane) has a molecular weight of 4000.07 g/mol, XLogP of 41.76, 27 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylbenzonitrile;tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]indole-1-carboxylate;tert-butyl 2-(6-cyano-1H-indazol-3-yl)-5-(hydroxymethyl)indole-1-carboxylate;bis([5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid);dioxomanganese;ethanol;1H-indazole-6-carbonitrile;bis(3-iodo-2H-indazole-6-carbonitrile);methyl 1H-indole-5-carboxylate;4-methyl-3-nitrobenzonitrile;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158532909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).