Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide
C166H168Br6Cl4N28O19 — CID 158895971
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACaniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide
SMILESC.C.C.C.C.C.C.C.CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4nccc4n(-c4ccccc4)c3=O)C2)cc1OC.COc1ccc(C[n+]2ccc3c(=O)n(-c4ccccc4)c4ccnn4c3c2)cc1OC.Nc1ccccc1.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(Cl)c1.O=C(O)c1ccncc1Br.O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3nccc3n1-c1ccccc1)CNCC2.O=c1c2ccncc2n2nccc2n1-c1ccccc1.[Br-].c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C24H24N4O3.C24H21N4O3.C22H16BrClN4O2.C15H14N4O.C15H10N4O.C12H9BrN2O.C12H8N2.C9H11BrO2.C7H4BrClO2.C6H4BrNO2.C6H7N.C3H4Cl2O2.C3H4N2.8CH4.BrH/c2*1-30-21-9-8-17(14-22(21)31-2)15-26-13-11-19-20(16-26)28-23(10-12-25-28)27(24(19)29)18-6-4-3-5-7-18;23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15;2*20-15-12-6-8-16-10-13(12)19-14(7-9-17-19)18(15)11-4-2-1-3-5-11;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;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;7-5-3-8-2-1-4(5)6(9)10;7-6-4-2-1-3-5-6;1-2(4)7-3(5)6;1-2-4-5-3-1;;;;;;;;;/h3-10,12,14H,11,13,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;1-8,10,12H,9,11,13H2;1-5,7,9,16H,6,8,10H2;1-10H;1-8H,(H,15,16);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);1-3H,(H,9,10);1-5H,7H2;2H,1H3;1-3H,(H,4,5);8*1H4;1H/q;+1;;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyOQVGVPFJTZQSTL-UHFFFAOYSA-M
MW3480.58 g/mol
LogP31.85
Rot. Bonds22
About Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide
Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide (PubChem CID 158895971) has the molecular formula C166H168Br6Cl4N28O19 and a molecular weight of 3480.58 g/mol. Its IUPAC name is aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide.
Molecular Properties
| Compound Name | Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide |
|---|---|
| PubChem CID | 158895971 |
| Molecular Formula | C166H168Br6Cl4N28O19 |
| Molecular Weight | 3480.58 g/mol |
| Exact Mass | 3470.69 |
| IUPAC Name | aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide |
| SMILES | C.C.C.C.C.C.C.C.CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4nccc4n(-c4ccccc4)c3=O)C2)cc1OC.COc1ccc(C[n+]2ccc3c(=O)n(-c4ccccc4)c4ccnn4c3c2)cc1OC.Nc1ccccc1.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(Cl)c1.O=C(O)c1ccncc1Br.O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3nccc3n1-c1ccccc1)CNCC2.O=c1c2ccncc2n2nccc2n1-c1ccccc1.[Br-].c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12 |
| InChI | InChI=1S/C24H24N4O3.C24H21N4O3.C22H16BrClN4O2.C15H14N4O.C15H10N4O.C12H9BrN2O.C12H8N2.C9H11BrO2.C7H4BrClO2.C6H4BrNO2.C6H7N.C3H4Cl2O2.C3H4N2.8CH4.BrH/c2*1-30-21-9-8-17(14-22(21)31-2)15-26-13-11-19-20(16-26)28-23(10-12-25-28)27(24(19)29)18-6-4-3-5-7-18;23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15;2*20-15-12-6-8-16-10-13(12)19-14(7-9-17-19)18(15)11-4-2-1-3-5-11;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;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;7-5-3-8-2-1-4(5)6(9)10;7-6-4-2-1-3-5-6;1-2(4)7-3(5)6;1-2-4-5-3-1;;;;;;;;;/h3-10,12,14H,11,13,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;1-8,10,12H,9,11,13H2;1-5,7,9,16H,6,8,10H2;1-10H;1-8H,(H,15,16);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);1-3H,(H,9,10);1-5H,7H2;2H,1H3;1-3H,(H,4,5);8*1H4;1H/q;+1;;;;;;;;;;;;;;;;;;;;/p-1 |
| InChIKey | OQVGVPFJTZQSTL-UHFFFAOYSA-M |
| XLogP | 31.85 |
| TPSA | 540.49 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 223 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3480.58 |
| LogP ≤ 5 | 31.85 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 41 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide?
The IUPAC name of Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide (CID 158895971) is aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide.
What is the SMILES notation for Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide?
The canonical SMILES for Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide is C.C.C.C.C.C.C.C.CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4nccc4n(-c4ccccc4)c3=O)C2)cc1OC.COc1ccc(C[n+]2ccc3c(=O)n(-c4ccccc4)c4ccnn4c3c2)cc1OC.Nc1ccccc1.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(Cl)c1.O=C(O)c1ccncc1Br.O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3nccc3n1-c1ccccc1)CNCC2.O=c1c2ccncc2n2nccc2n1-c1ccccc1.[Br-].c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide?
The InChIKey is OQVGVPFJTZQSTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N4O3.C24H21N4O3.C22H16BrClN4O2.C15H14N4O.C15H10N4O.C12H9BrN2O.C12H8N2.C9H11BrO2.C7H4BrClO2.C6H4BrNO2.C6H7N.C3H4Cl2O2.C3H4N2.8CH4.BrH/c2*1-30-21-9-8-17(14-22(21)31-2)15-26-13-11-19-20(16-26)28-23(10-12-25-28)27(24(19)29)18-6-4-3-5-7-18;23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15;2*20-15-12-6-8-16-10-13(12)19-14(7-9-17-19)18(15)11-4-2-1-3-5-11;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;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;7-5-3-8-2-1-4(5)6(9)10;7-6-4-2-1-3-5-6;1-2(4)7-3(5)6;1-2-4-5-3-1;;;;;;;;;/h3-10,12,14H,11,13,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;1-8,10,12H,9,11,13H2;1-5,7,9,16H,6,8,10H2;1-10H;1-8H,(H,15,16);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);1-3H,(H,9,10);1-5H,7H2;2H,1H3;1-3H,(H,4,5);8*1H4;1H/q;+1;;;;;;;;;;;;;;;;;;;;/p-1.
What are the key properties of Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide?
Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide has a molecular weight of 3480.58 g/mol, XLogP of 31.85, 22 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for Aniline;4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole;bromide is sourced from PubChem (CID 158895971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158895971 — identifiers, structure, computed properties (public domain)
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