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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole

C138H123Br5Cl4N24O16 — CID 163665020

About 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole

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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole (PubChem CID 163665020) has the molecular formula C138H123Br5Cl4N24O16 and a molecular weight of 2914.99 g/mol. Its IUPAC name is 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole.

Molecular Properties

• Compound Name: 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole
• PubChem CID: 163665020
• Molecular Formula: C138H123Br5Cl4N24O16
• Molecular Weight: 2914.99 g/mol
• Exact Mass: 2906.42
• IUPAC Name: 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole
• SMILES: CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4nccc4n(-c4ccccc4)c3=O)C2)cc1OC.NCc1ccccc1.O=C(NCc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(Cl)c1.O=C(O)c1ccncc1Br.O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3nccc3n(Cc3ccccc3)c2=O)C1.O=c1c2c(n3nccc3n1Cc1ccccc1)CNCC2.O=c1c2ccncc2n2nccc2n1-c1ccccc1.c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C24H24N4O3.C23H18BrClN4O2.C16H16N4O.C15H10N4O.C13H11BrN2O.C12H8N2.C9H11BrO2.C7H4BrClO2.C7H9N.C6H4BrNO2.C3H4Cl2O2.C3H4N2/c1-30-21-9-8-17(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;24-18-7-6-16(12-19(18)25)22(30)27-11-9-17-20(14-27)29-21(8-10-26-29)28(23(17)31)13-15-4-2-1-3-5-15;21-16-13-6-8-17-10-14(13)20-15(7-9-18-20)19(16)11-12-4-2-1-3-5-12;20-15-12-6-8-16-10-13(12)19-14(7-9-17-19)18(15)11-4-2-1-3-5-11;14-12-9-15-7-6-11(12)13(17)16-8-10-4-2-1-3-5-10;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;8-6-7-4-2-1-3-5-7;7-5-3-8-2-1-4(5)6(9)10;1-2(4)7-3(5)6;1-2-4-5-3-1/h3-10,12,14H,11,13,15-16H2,1-2H3;1-8,10,12H,9,11,13-14H2;1-5,7,9,17H,6,8,10-11H2;1-10H;1-7,9H,8H2,(H,16,17);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);1-5H,6,8H2;1-3H,(H,9,10);2H,1H3;1-3H,(H,4,5)
• InChIKey: IXQGJBVZDVJERE-UHFFFAOYSA-N
• XLogP: 26.44
• TPSA: 478.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2914.99
LogP ≤ 5	26.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole?

The IUPAC name of 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole (CID 163665020) is 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole.

What is the SMILES notation for 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole?

The canonical SMILES for 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole is CC(Cl)OC(=O)Cl.COc1ccc(CBr)cc1OC.COc1ccc(CN2CCc3c(n4nccc4n(-c4ccccc4)c3=O)C2)cc1OC.NCc1ccccc1.O=C(NCc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(Cl)c1.O=C(O)c1ccncc1Br.O=C(c1ccc(Br)c(Cl)c1)N1CCc2c(n3nccc3n(Cc3ccccc3)c2=O)C1.O=c1c2c(n3nccc3n1Cc1ccccc1)CNCC2.O=c1c2ccncc2n2nccc2n1-c1ccccc1.c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole?

The InChIKey is IXQGJBVZDVJERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C23H18BrClN4O2.C16H16N4O.C15H10N4O.C13H11BrN2O.C12H8N2.C9H11BrO2.C7H4BrClO2.C7H9N.C6H4BrNO2.C3H4Cl2O2.C3H4N2/c1-30-21-9-8-17(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;24-18-7-6-16(12-19(18)25)22(30)27-11-9-17-20(14-27)29-21(8-10-26-29)28(23(17)31)13-15-4-2-1-3-5-15;21-16-13-6-8-17-10-14(13)20-15(7-9-18-20)19(16)11-12-4-2-1-3-5-12;20-15-12-6-8-16-10-13(12)19-14(7-9-17-19)18(15)11-4-2-1-3-5-11;14-12-9-15-7-6-11(12)13(17)16-8-10-4-2-1-3-5-10;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;8-6-7-4-2-1-3-5-7;7-5-3-8-2-1-4(5)6(9)10;1-2(4)7-3(5)6;1-2-4-5-3-1/h3-10,12,14H,11,13,15-16H2,1-2H3;1-8,10,12H,9,11,13-14H2;1-5,7,9,17H,6,8,10-11H2;1-10H;1-7,9H,8H2,(H,16,17);1-8H;3-5H,6H2,1-2H3;1-3H,(H,10,11);1-5H,6,8H2;1-3H,(H,9,10);2H,1H3;1-3H,(H,4,5).

What are the key properties of 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole?

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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole has a molecular weight of 2914.99 g/mol, XLogP of 26.44, 21 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 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-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;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;1,10-phenanthroline;phenylmethanamine;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;1H-pyrazole is sourced from PubChem (CID 163665020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).