4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide

C165H145Br6Cl4N34O38+ — CID 160607870

IUPAC4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide
SMILESBr.CC(Cl)OC(=O)Cl.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CNCC3)cc1.COc1ccc(-n2c(=O)c3cc[n+](Cc4ccc(OC)c(OC)c4)cc3n3ncc([N+](=O)[O-])c23)cc1.COc1ccc(-n2c(=O)c3ccncc3n3ncc([N+](=O)[O-])c23)cc1.COc1ccc(CBr)cc1OC.COc1ccc(N)cc1.COc1ccc(NC(=O)c2ccncc2Br)cc1.O=C(O)c1ccc(Br)c(Cl)c1.O=C(O)c1ccncc1Br.O=[N+]([O-])c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C25H25N5O6.C25H22N5O6.C23H17BrClN5O5.C16H15N5O4.C16H11N5O4.C13H11BrN2O2.C12H8N2.C9H11BrO2.C7H4BrClO2.C7H9NO.C6H4BrNO2.C3H4Cl2O2.C3H3N3O2.BrH/c2*1-34-18-7-5-17(6-8-18)28-24-20(30(32)33)13-26-29(24)21-15-27(11-10-19(21)25(28)31)14-16-4-9-22(35-2)23(12-16)36-3;1-35-15-5-3-14(4-6-15)28-21-19(30(33)34)11-26-29(21)20-12-27(9-8-16(20)23(28)32)22(31)13-2-7-17(24)18(25)10-13;2*1-25-11-4-2-10(3-5-11)19-15-14(21(23)24)9-18-20(15)13-8-17-7-6-12(13)16(19)22;1-18-10-4-2-9(3-5-10)16-13(17)11-6-7-15-8-12(11)14;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-11-8-4-3-7(6-10)5-9(8)12-2;8-5-2-1-4(7(10)11)3-6(5)9;1-9-7-4-2-6(8)3-5-7;7-5-3-8-2-1-4(5)6(9)10;1-2(4)7-3(5)6;7-6(8)3-1-4-5-2-3;/h4-9,12-13H,10-11,14-15H2,1-3H3;4-13,15H,14H2,1-3H3;2-7,10-11H,8-9,12H2,1H3;2-5,9,17H,6-8H2,1H3;2-9H,1H3;2-8H,1H3,(H,16,17);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);2-5H,8H2,1H3;1-3H,(H,9,10);2H,1H3;1-2H,(H,4,5);1H/q;+1;;;;;;;;;;;;
InChIKeyFFNCRGUSIIXVBX-UHFFFAOYSA-N
MW3833.41 g/mol
LogP29.85
Rot. Bonds35

About 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide

4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide (PubChem CID 160607870) has the molecular formula C165H145Br6Cl4N34O38+ and a molecular weight of 3833.41 g/mol. Its IUPAC name is 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide.

Molecular Properties

Compound Name4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide
PubChem CID160607870
Molecular FormulaC165H145Br6Cl4N34O38+
Molecular Weight3833.41 g/mol
Exact Mass3823.43
IUPAC Name4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide
SMILESBr.CC(Cl)OC(=O)Cl.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CNCC3)cc1.COc1ccc(-n2c(=O)c3cc[n+](Cc4ccc(OC)c(OC)c4)cc3n3ncc([N+](=O)[O-])c23)cc1.COc1ccc(-n2c(=O)c3ccncc3n3ncc([N+](=O)[O-])c23)cc1.COc1ccc(CBr)cc1OC.COc1ccc(N)cc1.COc1ccc(NC(=O)c2ccncc2Br)cc1.O=C(O)c1ccc(Br)c(Cl)c1.O=C(O)c1ccncc1Br.O=[N+]([O-])c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C25H25N5O6.C25H22N5O6.C23H17BrClN5O5.C16H15N5O4.C16H11N5O4.C13H11BrN2O2.C12H8N2.C9H11BrO2.C7H4BrClO2.C7H9NO.C6H4BrNO2.C3H4Cl2O2.C3H3N3O2.BrH/c2*1-34-18-7-5-17(6-8-18)28-24-20(30(32)33)13-26-29(24)21-15-27(11-10-19(21)25(28)31)14-16-4-9-22(35-2)23(12-16)36-3;1-35-15-5-3-14(4-6-15)28-21-19(30(33)34)11-26-29(21)20-12-27(9-8-16(20)23(28)32)22(31)13-2-7-17(24)18(25)10-13;2*1-25-11-4-2-10(3-5-11)19-15-14(21(23)24)9-18-20(15)13-8-17-7-6-12(13)16(19)22;1-18-10-4-2-9(3-5-10)16-13(17)11-6-7-15-8-12(11)14;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-11-8-4-3-7(6-10)5-9(8)12-2;8-5-2-1-4(7(10)11)3-6(5)9;1-9-7-4-2-6(8)3-5-7;7-5-3-8-2-1-4(5)6(9)10;1-2(4)7-3(5)6;7-6(8)3-1-4-5-2-3;/h4-9,12-13H,10-11,14-15H2,1-3H3;4-13,15H,14H2,1-3H3;2-7,10-11H,8-9,12H2,1H3;2-5,9,17H,6-8H2,1H3;2-9H,1H3;2-8H,1H3,(H,16,17);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);2-5H,8H2,1H3;1-3H,(H,9,10);2H,1H3;1-2H,(H,4,5);1H/q;+1;;;;;;;;;;;;
InChIKeyFFNCRGUSIIXVBX-UHFFFAOYSA-N
XLogP29.85
TPSA863.94 Ų
H-Bond Donors6
H-Bond Acceptors60
Rotatable Bonds35
Heavy Atoms247
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003833.41
LogP ≤ 529.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide?
The IUPAC name of 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide (CID 160607870) is 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide.
What is the SMILES notation for 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide?
The canonical SMILES for 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide is Br.CC(Cl)OC(=O)Cl.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CNCC3)cc1.COc1ccc(-n2c(=O)c3cc[n+](Cc4ccc(OC)c(OC)c4)cc3n3ncc([N+](=O)[O-])c23)cc1.COc1ccc(-n2c(=O)c3ccncc3n3ncc([N+](=O)[O-])c23)cc1.COc1ccc(CBr)cc1OC.COc1ccc(N)cc1.COc1ccc(NC(=O)c2ccncc2Br)cc1.O=C(O)c1ccc(Br)c(Cl)c1.O=C(O)c1ccncc1Br.O=[N+]([O-])c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide?
The InChIKey is FFNCRGUSIIXVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6.C25H22N5O6.C23H17BrClN5O5.C16H15N5O4.C16H11N5O4.C13H11BrN2O2.C12H8N2.C9H11BrO2.C7H4BrClO2.C7H9NO.C6H4BrNO2.C3H4Cl2O2.C3H3N3O2.BrH/c2*1-34-18-7-5-17(6-8-18)28-24-20(30(32)33)13-26-29(24)21-15-27(11-10-19(21)25(28)31)14-16-4-9-22(35-2)23(12-16)36-3;1-35-15-5-3-14(4-6-15)28-21-19(30(33)34)11-26-29(21)20-12-27(9-8-16(20)23(28)32)22(31)13-2-7-17(24)18(25)10-13;2*1-25-11-4-2-10(3-5-11)19-15-14(21(23)24)9-18-20(15)13-8-17-7-6-12(13)16(19)22;1-18-10-4-2-9(3-5-10)16-13(17)11-6-7-15-8-12(11)14;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-11-8-4-3-7(6-10)5-9(8)12-2;8-5-2-1-4(7(10)11)3-6(5)9;1-9-7-4-2-6(8)3-5-7;7-5-3-8-2-1-4(5)6(9)10;1-2(4)7-3(5)6;7-6(8)3-1-4-5-2-3;/h4-9,12-13H,10-11,14-15H2,1-3H3;4-13,15H,14H2,1-3H3;2-7,10-11H,8-9,12H2,1H3;2-5,9,17H,6-8H2,1H3;2-9H,1H3;2-8H,1H3,(H,16,17);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);2-5H,8H2,1H3;1-3H,(H,9,10);2H,1H3;1-2H,(H,4,5);1H/q;+1;;;;;;;;;;;;.
What are the key properties of 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide?
4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide has a molecular weight of 3833.41 g/mol, XLogP of 29.85, 35 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methoxyaniline;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;1,10-phenanthroline;hydrobromide is sourced from PubChem (CID 160607870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).