tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride

C207H219Cl4I2N21O11P4PdSn — CID 161030516

IUPACtert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccccn2)c1.CC(C)(C)OC(=O)NCc1cccc(-c2ccccn2)c1.CC(C)(C)OC(=O)NCc1cccc(I)c1.CCCC[Sn](CCCC)(CCCC)c1ccccn1.CCO.CN(C)C(=O)c1ccc(Nc2cc(NCc3cccc(-c4ccccn4)c3)c(C(N)=O)cn2)cc1.Cl.NC(=O)c1cnc(Cl)cc1Cl.NC(=O)c1cnc(Cl)cc1NCc1cccc(-c2ccccn2)c1.NCc1cccc(-c2ccccn2)c1.NCc1cccc(I)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26N6O2.C18H15ClN4O.4C18H15P.2C17H20N2O2.C12H16INO2.C12H12N2.C7H8IN.C6H4Cl2N2O.C5H4N.3C4H9.C2H6O.ClH.Pd.Sn/c1-33(2)27(35)19-9-11-21(12-10-19)32-25-15-24(22(17-31-25)26(28)34)30-16-18-6-5-7-20(14-18)23-8-3-4-13-29-23;19-17-9-16(14(11-23-17)18(20)24)22-10-12-4-3-5-13(8-12)15-6-1-2-7-21-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-17(2,3)21-16(20)19-12-13-7-6-8-14(11-13)15-9-4-5-10-18-15;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;8-7-3-1-2-6(4-7)5-9;7-4-1-5(8)10-2-3(4)6(9)11;1-2-4-6-5-3-1;3*1-3-4-2;1-2-3;;;/h3-15,17H,16H2,1-2H3,(H2,28,34)(H2,30,31,32);1-9,11H,10H2,(H2,20,24)(H,22,23);4*1-15H;2*4-11H,12H2,1-3H3,(H,19,20);4-7H,8H2,1-3H3,(H,14,15);1-8H,9,13H2;1-4H,5,9H2;1-2H,(H2,9,11);1-4H;3*1,3-4H2,2H3;3H,2H2,1H3;1H;;
InChIKeyJXABRNGFTUNXIE-UHFFFAOYSA-N
MW3921.81 g/mol
LogP43.45
Rot. Bonds47

About tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride

tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride (PubChem CID 161030516) has the molecular formula C207H219Cl4I2N21O11P4PdSn and a molecular weight of 3921.81 g/mol. Its IUPAC name is tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride
PubChem CID161030516
Molecular FormulaC207H219Cl4I2N21O11P4PdSn
Molecular Weight3921.81 g/mol
Exact Mass3918.11
IUPAC Nametert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccccn2)c1.CC(C)(C)OC(=O)NCc1cccc(-c2ccccn2)c1.CC(C)(C)OC(=O)NCc1cccc(I)c1.CCCC[Sn](CCCC)(CCCC)c1ccccn1.CCO.CN(C)C(=O)c1ccc(Nc2cc(NCc3cccc(-c4ccccn4)c3)c(C(N)=O)cn2)cc1.Cl.NC(=O)c1cnc(Cl)cc1Cl.NC(=O)c1cnc(Cl)cc1NCc1cccc(-c2ccccn2)c1.NCc1cccc(-c2ccccn2)c1.NCc1cccc(I)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26N6O2.C18H15ClN4O.4C18H15P.2C17H20N2O2.C12H16INO2.C12H12N2.C7H8IN.C6H4Cl2N2O.C5H4N.3C4H9.C2H6O.ClH.Pd.Sn/c1-33(2)27(35)19-9-11-21(12-10-19)32-25-15-24(22(17-31-25)26(28)34)30-16-18-6-5-7-20(14-18)23-8-3-4-13-29-23;19-17-9-16(14(11-23-17)18(20)24)22-10-12-4-3-5-13(8-12)15-6-1-2-7-21-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-17(2,3)21-16(20)19-12-13-7-6-8-14(11-13)15-9-4-5-10-18-15;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;8-7-3-1-2-6(4-7)5-9;7-4-1-5(8)10-2-3(4)6(9)11;1-2-4-6-5-3-1;3*1-3-4-2;1-2-3;;;/h3-15,17H,16H2,1-2H3,(H2,28,34)(H2,30,31,32);1-9,11H,10H2,(H2,20,24)(H,22,23);4*1-15H;2*4-11H,12H2,1-3H3,(H,19,20);4-7H,8H2,1-3H3,(H,14,15);1-8H,9,13H2;1-4H,5,9H2;1-2H,(H2,9,11);1-4H;3*1,3-4H2,2H3;3H,2H2,1H3;1H;;
InChIKeyJXABRNGFTUNXIE-UHFFFAOYSA-N
XLogP43.45
TPSA488.94 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds47
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003921.81
LogP ≤ 543.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride?
The IUPAC name of tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride (CID 161030516) is tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride.
What is the SMILES notation for tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride?
The canonical SMILES for tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride is CC(C)(C)OC(=O)NCc1cccc(-c2ccccn2)c1.CC(C)(C)OC(=O)NCc1cccc(-c2ccccn2)c1.CC(C)(C)OC(=O)NCc1cccc(I)c1.CCCC[Sn](CCCC)(CCCC)c1ccccn1.CCO.CN(C)C(=O)c1ccc(Nc2cc(NCc3cccc(-c4ccccn4)c3)c(C(N)=O)cn2)cc1.Cl.NC(=O)c1cnc(Cl)cc1Cl.NC(=O)c1cnc(Cl)cc1NCc1cccc(-c2ccccn2)c1.NCc1cccc(-c2ccccn2)c1.NCc1cccc(I)c1.[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 tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride?
The InChIKey is JXABRNGFTUNXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2.C18H15ClN4O.4C18H15P.2C17H20N2O2.C12H16INO2.C12H12N2.C7H8IN.C6H4Cl2N2O.C5H4N.3C4H9.C2H6O.ClH.Pd.Sn/c1-33(2)27(35)19-9-11-21(12-10-19)32-25-15-24(22(17-31-25)26(28)34)30-16-18-6-5-7-20(14-18)23-8-3-4-13-29-23;19-17-9-16(14(11-23-17)18(20)24)22-10-12-4-3-5-13(8-12)15-6-1-2-7-21-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-17(2,3)21-16(20)19-12-13-7-6-8-14(11-13)15-9-4-5-10-18-15;1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9;13-9-10-4-3-5-11(8-10)12-6-1-2-7-14-12;8-7-3-1-2-6(4-7)5-9;7-4-1-5(8)10-2-3(4)6(9)11;1-2-4-6-5-3-1;3*1-3-4-2;1-2-3;;;/h3-15,17H,16H2,1-2H3,(H2,28,34)(H2,30,31,32);1-9,11H,10H2,(H2,20,24)(H,22,23);4*1-15H;2*4-11H,12H2,1-3H3,(H,19,20);4-7H,8H2,1-3H3,(H,14,15);1-8H,9,13H2;1-4H,5,9H2;1-2H,(H2,9,11);1-4H;3*1,3-4H2,2H3;3H,2H2,1H3;1H;;.
What are the key properties of tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride?
tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride has a molecular weight of 3921.81 g/mol, XLogP of 43.45, 47 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-iodophenyl)methyl]carbamate;bis(tert-butyl N-[(3-pyridin-2-ylphenyl)methyl]carbamate);6-chloro-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;4,6-dichloropyridine-3-carboxamide;6-[4-(dimethylcarbamoyl)anilino]-4-[(3-pyridin-2-ylphenyl)methylamino]pyridine-3-carboxamide;ethanol;(3-iodophenyl)methanamine;palladium;(3-pyridin-2-ylphenyl)methanamine;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane);hydrochloride is sourced from PubChem (CID 161030516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).