magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide

C132H128BrCl11MgN20O15 — CID 161191329

IUPACmagnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide
SMILESCC#N.CC(C)(C)OC(=O)NCCNc1ccc(C(O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1.CC(C)(C)OC(=O)NCCNc1ccc(C=O)c(-c2ccc(Cl)cc2Cl)c1.NCCNc1ccc(C(O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1.Nc1nc(Cl)ccc1[N+](=O)[O-].Nc1nc(NCCNc2ccc(C(O)c3ccccc3)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-].Nc1nc(NCCNc2ccc(C(O)c3ccccc3)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-].[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/2C26H23Cl2N5O3.C26H28Cl2N2O3.C21H20Cl2N2O.C20H22Cl2N2O3.C6H5.C5H4ClN3O2.C2H3N.BrH.Mg/c2*27-17-6-8-19(22(28)14-17)21-15-18(7-9-20(21)25(34)16-4-2-1-3-5-16)30-12-13-31-24-11-10-23(33(35)36)26(29)32-24;1-26(2,3)33-25(32)30-14-13-29-19-10-12-21(24(31)17-7-5-4-6-8-17)22(16-19)20-11-9-18(27)15-23(20)28;22-15-6-8-17(20(23)12-15)19-13-16(25-11-10-24)7-9-18(19)21(26)14-4-2-1-3-5-14;1-20(2,3)27-19(26)24-9-8-23-15-6-4-13(12-25)17(11-15)16-7-5-14(21)10-18(16)22;1-2-4-6-5-3-1;6-4-2-1-3(9(10)11)5(7)8-4;1-2-3;;/h2*1-11,14-15,25,30,34H,12-13H2,(H3,29,31,32);4-12,15-16,24,29,31H,13-14H2,1-3H3,(H,30,32);1-9,12-13,21,25-26H,10-11,24H2;4-7,10-12,23H,8-9H2,1-3H3,(H,24,26);1-5H;1-2H,(H2,7,8);1H3;1H;/q;;;;;-1;;;;+2/p-1
InChIKeySVUGFOINERYEHF-UHFFFAOYSA-M
MW2728.79 g/mol
LogP29.37
Rot. Bonds38

About magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide

magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide (PubChem CID 161191329) has the molecular formula C132H128BrCl11MgN20O15 and a molecular weight of 2728.79 g/mol. Its IUPAC name is magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide.

Molecular Properties

Compound Namemagnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide
PubChem CID161191329
Molecular FormulaC132H128BrCl11MgN20O15
Molecular Weight2728.79 g/mol
Exact Mass2720.55
IUPAC Namemagnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide
SMILESCC#N.CC(C)(C)OC(=O)NCCNc1ccc(C(O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1.CC(C)(C)OC(=O)NCCNc1ccc(C=O)c(-c2ccc(Cl)cc2Cl)c1.NCCNc1ccc(C(O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1.Nc1nc(Cl)ccc1[N+](=O)[O-].Nc1nc(NCCNc2ccc(C(O)c3ccccc3)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-].Nc1nc(NCCNc2ccc(C(O)c3ccccc3)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-].[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/2C26H23Cl2N5O3.C26H28Cl2N2O3.C21H20Cl2N2O.C20H22Cl2N2O3.C6H5.C5H4ClN3O2.C2H3N.BrH.Mg/c2*27-17-6-8-19(22(28)14-17)21-15-18(7-9-20(21)25(34)16-4-2-1-3-5-16)30-12-13-31-24-11-10-23(33(35)36)26(29)32-24;1-26(2,3)33-25(32)30-14-13-29-19-10-12-21(24(31)17-7-5-4-6-8-17)22(16-19)20-11-9-18(27)15-23(20)28;22-15-6-8-17(20(23)12-15)19-13-16(25-11-10-24)7-9-18(19)21(26)14-4-2-1-3-5-14;1-20(2,3)27-19(26)24-9-8-23-15-6-4-13(12-25)17(11-15)16-7-5-14(21)10-18(16)22;1-2-4-6-5-3-1;6-4-2-1-3(9(10)11)5(7)8-4;1-2-3;;/h2*1-11,14-15,25,30,34H,12-13H2,(H3,29,31,32);4-12,15-16,24,29,31H,13-14H2,1-3H3,(H,30,32);1-9,12-13,21,25-26H,10-11,24H2;4-7,10-12,23H,8-9H2,1-3H3,(H,24,26);1-5H;1-2H,(H2,7,8);1H3;1H;/q;;;;;-1;;;;+2/p-1
InChIKeySVUGFOINERYEHF-UHFFFAOYSA-M
XLogP29.37
TPSA554.82 Ų
H-Bond Donors17
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002728.79
LogP ≤ 529.37
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide with MolForge

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Related Compounds

N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide
CID 22254164
2-(3-bromopropyl)isoindole-1,3-dione;tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(2,4-dichlorophenyl)pyrrole-3-carboxylate;tert-butyl 1-(3-aminopropyl)-4-(2,4-dichlorophenyl)pyrrole-3-carboxylate;tert-butyl 4-(2,4-dichlorophenyl)-1-[3-(1,3-dioxoisoindol-2-yl)propyl]pyrrole-3-carboxylate;tert-butyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate;tert-butyl 4-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxylate;6-chloro-3-nitropyridin-2-amine;(E)-3-(2,4-dichlorophenyl)prop-2-enoic acid;hydrazine;1-(isocyanomethylsulfonyl)-4-methylbenzene;2-methylpropan-2-ol
CID 159957799
tert-butyl 1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-chloro-2-hydroxyphenyl)pyrrole-3-carboxylate
CID 142948767
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]pyrrole-2,5-dione
CID 22143089
1-[(6-amino-5-nitro-2-pyridinyl)amino]pentan-3-ol
CID 113497685
N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-N'-cyclopropylethanimidamide
CID 69307517
tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate
CID 174674574
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
6-N-[2-[7-(2,4-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]oxyethyl]-3-nitropyridine-2,6-diamine
CID 59313084

Frequently Asked Questions

What is the IUPAC name of magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide?
The IUPAC name of magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide (CID 161191329) is magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide.
What is the SMILES notation for magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide?
The canonical SMILES for magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide is CC#N.CC(C)(C)OC(=O)NCCNc1ccc(C(O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1.CC(C)(C)OC(=O)NCCNc1ccc(C=O)c(-c2ccc(Cl)cc2Cl)c1.NCCNc1ccc(C(O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1.Nc1nc(Cl)ccc1[N+](=O)[O-].Nc1nc(NCCNc2ccc(C(O)c3ccccc3)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-].Nc1nc(NCCNc2ccc(C(O)c3ccccc3)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-].[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide?
The InChIKey is SVUGFOINERYEHF-UHFFFAOYSA-M. The full InChI is InChI=1S/2C26H23Cl2N5O3.C26H28Cl2N2O3.C21H20Cl2N2O.C20H22Cl2N2O3.C6H5.C5H4ClN3O2.C2H3N.BrH.Mg/c2*27-17-6-8-19(22(28)14-17)21-15-18(7-9-20(21)25(34)16-4-2-1-3-5-16)30-12-13-31-24-11-10-23(33(35)36)26(29)32-24;1-26(2,3)33-25(32)30-14-13-29-19-10-12-21(24(31)17-7-5-4-6-8-17)22(16-19)20-11-9-18(27)15-23(20)28;22-15-6-8-17(20(23)12-15)19-13-16(25-11-10-24)7-9-18(19)21(26)14-4-2-1-3-5-14;1-20(2,3)27-19(26)24-9-8-23-15-6-4-13(12-25)17(11-15)16-7-5-14(21)10-18(16)22;1-2-4-6-5-3-1;6-4-2-1-3(9(10)11)5(7)8-4;1-2-3;;/h2*1-11,14-15,25,30,34H,12-13H2,(H3,29,31,32);4-12,15-16,24,29,31H,13-14H2,1-3H3,(H,30,32);1-9,12-13,21,25-26H,10-11,24H2;4-7,10-12,23H,8-9H2,1-3H3,(H,24,26);1-5H;1-2H,(H2,7,8);1H3;1H;/q;;;;;-1;;;;+2/p-1.
What are the key properties of magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide?
magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide has a molecular weight of 2728.79 g/mol, XLogP of 29.37, 38 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;acetonitrile;[4-(2-aminoethylamino)-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol;bis([4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-phenylmethanol);benzene;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-formylanilino]ethyl]carbamate;tert-butyl N-[2-[3-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methyl]anilino]ethyl]carbamate;6-chloro-3-nitropyridin-2-amine;bromide is sourced from PubChem (CID 161191329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).