acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)

C181H202Br2CuN30O43 — CID 159930117

IUPACacetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)
SMILESCC(=O)OC(C)=O.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.COC(=O)c1cc(OC)c(OCCCCCBr)cc1[N+](=O)[O-].COC(=O)c1cc(OC)c(OCCCCCOc2ccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)cc2)cc1[N+](=O)[O-].COC(=O)c1ccc(O)c(OC)c1.COC(=O)c1ccc(OCCCCCBr)c(OC)c1.COc1cc(C(=O)O)c(N)cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.O=[N+]([O-])O.O=[N+]([O-])O.[Cu].[H][H]
InChIInChI=1S/C39H41N7O7.C38H39N7O7.C38H41N7O5.C25H24N6O.C14H18BrNO6.C14H19BrO4.C9H10O4.C4H6O3.Cu.2HNO3.H2/c1-44-15-17-45(18-16-44)27-10-14-31-33(22-27)43-38(41-31)26-9-13-30-32(21-26)42-37(40-30)25-7-11-28(12-8-25)52-19-5-4-6-20-53-36-24-34(46(48)49)29(39(47)51-3)23-35(36)50-2;1-43-14-16-44(17-15-43)26-9-13-30-32(21-26)42-37(40-30)25-8-12-29-31(20-25)41-36(39-29)24-6-10-27(11-7-24)51-18-4-3-5-19-52-35-23-33(45(48)49)28(38(46)47)22-34(35)50-2;1-44-14-16-45(17-15-44)26-9-13-31-33(21-26)43-37(41-31)25-8-12-30-32(20-25)42-36(40-30)24-6-10-27(11-7-24)49-18-4-3-5-19-50-35-23-29(39)28(38(46)47)22-34(35)48-2;1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;1-20-12-8-10(14(17)21-2)11(16(18)19)9-13(12)22-7-5-3-4-6-15;1-17-13-10-11(14(16)18-2)6-7-12(13)19-9-5-3-4-8-15;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-3(5)7-4(2)6;;2*2-1(3)4;/h7-14,21-24H,4-6,15-20H2,1-3H3,(H,40,42)(H,41,43);6-13,20-23H,3-5,14-19H2,1-2H3,(H,39,41)(H,40,42)(H,46,47);6-13,20-23H,3-5,14-19,39H2,1-2H3,(H,40,42)(H,41,43)(H,46,47);2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);8-9H,3-7H2,1-2H3;6-7,10H,3-5,8-9H2,1-2H3;3-5,10H,1-2H3;1-2H3;;2*(H,2,3,4);1H
InChIKeyBYNQOVQQBSZOFD-UHFFFAOYSA-N
MW3709.13 g/mol
LogP31.89
Rot. Bonds63

About acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)

acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid) (PubChem CID 159930117) has the molecular formula C181H202Br2CuN30O43 and a molecular weight of 3709.13 g/mol. Its IUPAC name is acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid).

Molecular Properties

Compound Nameacetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)
PubChem CID159930117
Molecular FormulaC181H202Br2CuN30O43
Molecular Weight3709.13 g/mol
Exact Mass3704.22
IUPAC Nameacetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)
SMILESCC(=O)OC(C)=O.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.COC(=O)c1cc(OC)c(OCCCCCBr)cc1[N+](=O)[O-].COC(=O)c1cc(OC)c(OCCCCCOc2ccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)cc2)cc1[N+](=O)[O-].COC(=O)c1ccc(O)c(OC)c1.COC(=O)c1ccc(OCCCCCBr)c(OC)c1.COc1cc(C(=O)O)c(N)cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.O=[N+]([O-])O.O=[N+]([O-])O.[Cu].[H][H]
InChIInChI=1S/C39H41N7O7.C38H39N7O7.C38H41N7O5.C25H24N6O.C14H18BrNO6.C14H19BrO4.C9H10O4.C4H6O3.Cu.2HNO3.H2/c1-44-15-17-45(18-16-44)27-10-14-31-33(22-27)43-38(41-31)26-9-13-30-32(21-26)42-37(40-30)25-7-11-28(12-8-25)52-19-5-4-6-20-53-36-24-34(46(48)49)29(39(47)51-3)23-35(36)50-2;1-43-14-16-44(17-15-43)26-9-13-30-32(21-26)42-37(40-30)25-8-12-29-31(20-25)41-36(39-29)24-6-10-27(11-7-24)51-18-4-3-5-19-52-35-23-33(45(48)49)28(38(46)47)22-34(35)50-2;1-44-14-16-45(17-15-44)26-9-13-31-33(21-26)43-37(41-31)25-8-12-30-32(20-25)42-36(40-30)24-6-10-27(11-7-24)49-18-4-3-5-19-50-35-23-29(39)28(38(46)47)22-34(35)48-2;1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;1-20-12-8-10(14(17)21-2)11(16(18)19)9-13(12)22-7-5-3-4-6-15;1-17-13-10-11(14(16)18-2)6-7-12(13)19-9-5-3-4-8-15;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-3(5)7-4(2)6;;2*2-1(3)4;/h7-14,21-24H,4-6,15-20H2,1-3H3,(H,40,42)(H,41,43);6-13,20-23H,3-5,14-19H2,1-2H3,(H,39,41)(H,40,42)(H,46,47);6-13,20-23H,3-5,14-19,39H2,1-2H3,(H,40,42)(H,41,43)(H,46,47);2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);8-9H,3-7H2,1-2H3;6-7,10H,3-5,8-9H2,1-2H3;3-5,10H,1-2H3;1-2H3;;2*(H,2,3,4);1H
InChIKeyBYNQOVQQBSZOFD-UHFFFAOYSA-N
XLogP31.89
TPSA930.39 Ų
H-Bond Donors15
H-Bond Acceptors56
Rotatable Bonds63
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003709.13
LogP ≤ 531.89
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid) with MolForge

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Launch Full Analysis

Related Compounds

5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid
CID 121371893
formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline
CID 145089484
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 174053425
2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 71241530
tert-butyl N-[2-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanoylamino]ethyl]carbamate
CID 163695979
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 130330206

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)?
The IUPAC name of acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid) (CID 159930117) is acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid).
What is the SMILES notation for acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)?
The canonical SMILES for acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid) is CC(=O)OC(C)=O.CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.COC(=O)c1cc(OC)c(OCCCCCBr)cc1[N+](=O)[O-].COC(=O)c1cc(OC)c(OCCCCCOc2ccc(-c3nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4[nH]3)cc2)cc1[N+](=O)[O-].COC(=O)c1ccc(O)c(OC)c1.COC(=O)c1ccc(OCCCCCBr)c(OC)c1.COc1cc(C(=O)O)c(N)cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.O=[N+]([O-])O.O=[N+]([O-])O.[Cu].[H][H].
What is the InChIKey of acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)?
The InChIKey is BYNQOVQQBSZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O7.C38H39N7O7.C38H41N7O5.C25H24N6O.C14H18BrNO6.C14H19BrO4.C9H10O4.C4H6O3.Cu.2HNO3.H2/c1-44-15-17-45(18-16-44)27-10-14-31-33(22-27)43-38(41-31)26-9-13-30-32(21-26)42-37(40-30)25-7-11-28(12-8-25)52-19-5-4-6-20-53-36-24-34(46(48)49)29(39(47)51-3)23-35(36)50-2;1-43-14-16-44(17-15-43)26-9-13-30-32(21-26)42-37(40-30)25-8-12-29-31(20-25)41-36(39-29)24-6-10-27(11-7-24)51-18-4-3-5-19-52-35-23-33(45(48)49)28(38(46)47)22-34(35)50-2;1-44-14-16-45(17-15-44)26-9-13-31-33(21-26)43-37(41-31)25-8-12-30-32(20-25)42-36(40-30)24-6-10-27(11-7-24)49-18-4-3-5-19-50-35-23-29(39)28(38(46)47)22-34(35)48-2;1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;1-20-12-8-10(14(17)21-2)11(16(18)19)9-13(12)22-7-5-3-4-6-15;1-17-13-10-11(14(16)18-2)6-7-12(13)19-9-5-3-4-8-15;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-3(5)7-4(2)6;;2*2-1(3)4;/h7-14,21-24H,4-6,15-20H2,1-3H3,(H,40,42)(H,41,43);6-13,20-23H,3-5,14-19H2,1-2H3,(H,39,41)(H,40,42)(H,46,47);6-13,20-23H,3-5,14-19,39H2,1-2H3,(H,40,42)(H,41,43)(H,46,47);2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);8-9H,3-7H2,1-2H3;6-7,10H,3-5,8-9H2,1-2H3;3-5,10H,1-2H3;1-2H3;;2*(H,2,3,4);1H.
What are the key properties of acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid)?
acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid) has a molecular weight of 3709.13 g/mol, XLogP of 31.89, 63 rotatable bonds, 15 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2-amino-5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]benzoic acid;copper;5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoic acid;methyl 4-(5-bromopentoxy)-3-methoxybenzoate;methyl 4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoate;methyl 4-hydroxy-3-methoxybenzoate;methyl 5-methoxy-4-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-nitrobenzoate;4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;molecular hydrogen;bis(nitric acid) is sourced from PubChem (CID 159930117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).