4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole

C164H159Br4Cl4N26O18+ — CID 163469667

IUPAC4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cn[nH]c1.CC(C)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCNC3.CC(C)c1cnn2c3cnccc3c(=O)n(-c3ccccc3)c12.CC(Cl)OC(=O)Cl.COc1ccc(C(=O)[n+]2ccc3c(=O)n(-c4ccccc4)c4c(C(C)C)cnn4c3c2)cc1OC.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4ncc(C(C)C)c4n(-c4ccccc4)c3=O)C2)cc1OC.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(Cl)c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C27H25N4O4.C27H30N4O3.C25H22BrClN4O2.C18H20N4O.C18H16N4O.C12H9BrN2O.C12H8N2.C9H11BrO2.C7H4BrClO2.C6H10N2.C3H4Cl2O2/c1-17(2)21-15-28-31-22-16-29(26(32)18-10-11-23(34-3)24(14-18)35-4)13-12-20(22)27(33)30(25(21)31)19-8-6-5-7-9-19;1-18(2)22-15-28-31-23-17-29(16-19-10-11-24(33-3)25(14-19)34-4)13-12-21(23)27(32)30(26(22)31)20-8-6-5-7-9-20;1-15(2)19-13-28-31-22-14-29(24(32)16-8-9-20(26)21(27)12-16)11-10-18(22)25(33)30(23(19)31)17-6-4-3-5-7-17;2*1-12(2)15-10-20-22-16-11-19-9-8-14(16)18(23)21(17(15)22)13-6-4-3-5-7-13;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;1-5(2)6-3-7-8-4-6;1-2(4)7-3(5)6/h5-17H,1-4H3;5-11,14-15,18H,12-13,16-17H2,1-4H3;3-9,12-13,15H,10-11,14H2,1-2H3;3-7,10,12,19H,8-9,11H2,1-2H3;3-12H,1-2H3;1-8H,(H,15,16);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);3-5H,1-2H3,(H,7,8);2H,1H3/q+1;;;;;;;;;;
InChIKeyMEABPRSIFGBKHW-UHFFFAOYSA-N
MW3243.67 g/mol
LogP33.33
Rot. Bonds26

About 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole

4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole (PubChem CID 163469667) has the molecular formula C164H159Br4Cl4N26O18+ and a molecular weight of 3243.67 g/mol. Its IUPAC name is 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole
PubChem CID163469667
Molecular FormulaC164H159Br4Cl4N26O18+
Molecular Weight3243.67 g/mol
Exact Mass3235.78
IUPAC Name4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cn[nH]c1.CC(C)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCNC3.CC(C)c1cnn2c3cnccc3c(=O)n(-c3ccccc3)c12.CC(Cl)OC(=O)Cl.COc1ccc(C(=O)[n+]2ccc3c(=O)n(-c4ccccc4)c4c(C(C)C)cnn4c3c2)cc1OC.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4ncc(C(C)C)c4n(-c4ccccc4)c3=O)C2)cc1OC.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(Cl)c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C27H25N4O4.C27H30N4O3.C25H22BrClN4O2.C18H20N4O.C18H16N4O.C12H9BrN2O.C12H8N2.C9H11BrO2.C7H4BrClO2.C6H10N2.C3H4Cl2O2/c1-17(2)21-15-28-31-22-16-29(26(32)18-10-11-23(34-3)24(14-18)35-4)13-12-20(22)27(33)30(25(21)31)19-8-6-5-7-9-19;1-18(2)22-15-28-31-23-17-29(16-19-10-11-24(33-3)25(14-19)34-4)13-12-21(23)27(32)30(26(22)31)20-8-6-5-7-9-20;1-15(2)19-13-28-31-22-14-29(24(32)16-8-9-20(26)21(27)12-16)11-10-18(22)25(33)30(23(19)31)17-6-4-3-5-7-17;2*1-12(2)15-10-20-22-16-11-19-9-8-14(16)18(23)21(17(15)22)13-6-4-3-5-7-13;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;1-5(2)6-3-7-8-4-6;1-2(4)7-3(5)6/h5-17H,1-4H3;5-11,14-15,18H,12-13,16-17H2,1-4H3;3-9,12-13,15H,10-11,14H2,1-2H3;3-7,10,12,19H,8-9,11H2,1-2H3;3-12H,1-2H3;1-8H,(H,15,16);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);3-5H,1-2H3,(H,7,8);2H,1H3/q+1;;;;;;;;;;
InChIKeyMEABPRSIFGBKHW-UHFFFAOYSA-N
XLogP33.33
TPSA481.35 Ų
H-Bond Donors4
H-Bond Acceptors39
Rotatable Bonds26
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003243.67
LogP ≤ 533.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole with MolForge

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Related Compounds

lithium;benzene;4-benzyl-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;4-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;bis(5-benzyl-1H-pyrazole);4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1,10-phenanthroline;phenyl-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methanol;1H-pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbaldehyde;bromide
CID 157691701
5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-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;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-benzyl-1H-pyrazole;4-bromo-3-fluorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;1-chloroethyl carbonochloridate;methane;1,10-phenanthroline
CID 157742971
5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-benzyl-1H-pyrazole;3-bromo-N-(4-methoxyphenyl)pyridine-4-carboxamide;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;4-methoxyaniline;1,10-phenanthroline;bromide
CID 157750970
4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-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-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole
CID 157782754
5-benzyl-7-[(4-methoxyphenyl)methyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-7-[(4-methoxyphenyl)methyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-bromo-3-chlorobenzoic acid;2-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;5-bromo-7-[(4-methoxyphenyl)methyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-bromo-1H-pyrazole;5-(4-bromopyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]-2-methylpyridine-4-carboxamide;5-fluoro-N-[(4-methoxyphenyl)methyl]-2-methylpyridine-4-carboxamide;(4-methoxyphenyl)methanamine;1,10-phenanthroline;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 157994666
4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-5-methyl-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;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;methane;5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-1H-pyrazole;1,10-phenanthroline
CID 158115081
4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-5-methyl-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;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-methyl-1H-pyrazole;1,10-phenanthroline
CID 158603445
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
aniline;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;3,4-dichlorobenzoic acid;ethyl 12-(3,4-dichlorobenzoyl)-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxylate;ethyl 12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxylate;ethyl 12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate;ethyl 8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate;ethyl 8-oxo-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-5-carboxylate;ethyl 1H-pyrazole-4-carboxylate;hydrobromide
CID 159305780
4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-4-methyl-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;1-chloroethyl carbonochloridate;12-[(3,4-dimethoxyphenyl)methyl]-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;methane;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-methyl-1H-pyrazole;1,10-phenanthroline
CID 160386693
aniline;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;3,4-dichlorobenzoic acid;12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-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]-5-nitro-7-phenyl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;methane;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-N-phenylpyridine-4-carboxamide;1,10-phenanthroline;bromide
CID 160472784
7-benzyl-12-(4-bromo-3-chlorobenzoyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;N-benzyl-3-bromopyridine-4-carboxamide;7-benzyl-12-[(3,4-dimethoxyphenyl)methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;7-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-chlorobenzoic acid;4-(bromomethyl)-1,2-dimethoxybenzene;3-bromopyridine-4-carboxylic acid;1-chloroethyl carbonochloridate;methane;1,10-phenanthroline;phenylmethanamine;1H-pyrazole
CID 160526554

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole?
The IUPAC name of 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole (CID 163469667) is 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole?
The canonical SMILES for 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole is CC(C)c1cn[nH]c1.CC(C)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Br)c(Cl)c1)C3.CC(C)c1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCNC3.CC(C)c1cnn2c3cnccc3c(=O)n(-c3ccccc3)c12.CC(Cl)OC(=O)Cl.COc1ccc(C(=O)[n+]2ccc3c(=O)n(-c4ccccc4)c4c(C(C)C)cnn4c3c2)cc1OC.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4ncc(C(C)C)c4n(-c4ccccc4)c3=O)C2)cc1OC.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(Cl)c1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole?
The InChIKey is MEABPRSIFGBKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N4O4.C27H30N4O3.C25H22BrClN4O2.C18H20N4O.C18H16N4O.C12H9BrN2O.C12H8N2.C9H11BrO2.C7H4BrClO2.C6H10N2.C3H4Cl2O2/c1-17(2)21-15-28-31-22-16-29(26(32)18-10-11-23(34-3)24(14-18)35-4)13-12-20(22)27(33)30(25(21)31)19-8-6-5-7-9-19;1-18(2)22-15-28-31-23-17-29(16-19-10-11-24(33-3)25(14-19)34-4)13-12-21(23)27(32)30(26(22)31)20-8-6-5-7-9-20;1-15(2)19-13-28-31-22-14-29(24(32)16-8-9-20(26)21(27)12-16)11-10-18(22)25(33)30(23(19)31)17-6-4-3-5-7-17;2*1-12(2)15-10-20-22-16-11-19-9-8-14(16)18(23)21(17(15)22)13-6-4-3-5-7-13;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;1-5(2)6-3-7-8-4-6;1-2(4)7-3(5)6/h5-17H,1-4H3;5-11,14-15,18H,12-13,16-17H2,1-4H3;3-9,12-13,15H,10-11,14H2,1-2H3;3-7,10,12,19H,8-9,11H2,1-2H3;3-12H,1-2H3;1-8H,(H,15,16);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);3-5H,1-2H3,(H,7,8);2H,1H3/q+1;;;;;;;;;;.
What are the key properties of 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole?
4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole has a molecular weight of 3243.67 g/mol, XLogP of 33.33, 26 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chlorobenzoic acid;12-(4-bromo-3-chlorobenzoyl)-7-phenyl-5-propan-2-yl-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;1-chloroethyl carbonochloridate;12-(3,4-dimethoxybenzoyl)-7-phenyl-5-propan-2-yl-2,3,7-triaza-12-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;12-[(3,4-dimethoxyphenyl)methyl]-7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1,10-phenanthroline;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-5-propan-2-yl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 163469667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).