5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C99H84Cl9N19O15 — CID 163913611

About 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163913611) has the molecular formula C99H84Cl9N19O15 and a molecular weight of 2098.96 g/mol. Its IUPAC name is 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163913611
• Molecular Formula: C99H84Cl9N19O15
• Molecular Weight: 2098.96 g/mol
• Exact Mass: 2093.36
• IUPAC Name: 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: CC(C)CC(=O)Cc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)CC(=O)Cl.Nc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.O=C(O)c1ccc(Cl)c(Cl)c1.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(n3ncc([N+](=O)[O-])c3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3ncc([N+](=O)[O-])c3n1-c1ccccc1)CNCC2
• InChI: InChI=1S/C28H26Cl2N4O3.C22H15Cl2N5O4.C22H17Cl2N5O2.C15H13N5O3.C7H4Cl2O2.C5H9ClO/c1-17(2)12-21(35)13-19-15-31-34-25-16-32(27(36)18-8-9-23(29)24(30)14-18)11-10-22(25)28(37)33(26(19)34)20-6-4-3-5-7-20;23-16-7-6-13(10-17(16)24)21(30)26-9-8-15-19(12-26)28-20(18(11-25-28)29(32)33)27(22(15)31)14-4-2-1-3-5-14;23-16-7-6-13(10-17(16)24)21(30)27-9-8-15-19(12-27)29-20(18(25)11-26-29)28(22(15)31)14-4-2-1-3-5-14;21-15-11-6-7-16-8-12(11)19-14(13(9-17-19)20(22)23)18(15)10-4-2-1-3-5-10;8-5-2-1-4(7(10)11)3-6(5)9;1-4(2)3-5(6)7/h3-9,14-15,17H,10-13,16H2,1-2H3;1-7,10-11H,8-9,12H2;1-7,10-11H,8-9,12,25H2;1-5,9,16H,6-8H2;1-3H,(H,10,11);4H,3H2,1-2H3
• InChIKey: QUHXZMYRXANHNS-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 413.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.96
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163913611) is 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

What is the SMILES notation for 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC(C)CC(=O)Cc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.CC(C)CC(=O)Cl.Nc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.O=C(O)c1ccc(Cl)c(Cl)c1.O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c(n3ncc([N+](=O)[O-])c3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3ncc([N+](=O)[O-])c3n1-c1ccccc1)CNCC2.

What is the InChIKey of 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is QUHXZMYRXANHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3.C22H15Cl2N5O4.C22H17Cl2N5O2.C15H13N5O3.C7H4Cl2O2.C5H9ClO/c1-17(2)12-21(35)13-19-15-31-34-25-16-32(27(36)18-8-9-23(29)24(30)14-18)11-10-22(25)28(37)33(26(19)34)20-6-4-3-5-7-20;23-16-7-6-13(10-17(16)24)21(30)26-9-8-15-19(12-26)28-20(18(11-25-28)29(32)33)27(22(15)31)14-4-2-1-3-5-14;23-16-7-6-13(10-17(16)24)21(30)27-9-8-15-19(12-27)29-20(18(25)11-26-29)28(22(15)31)14-4-2-1-3-5-14;21-15-11-6-7-16-8-12(11)19-14(13(9-17-19)20(22)23)18(15)10-4-2-1-3-5-10;8-5-2-1-4(7(10)11)3-6(5)9;1-4(2)3-5(6)7/h3-9,14-15,17H,10-13,16H2,1-2H3;1-7,10-11H,8-9,12H2;1-7,10-11H,8-9,12,25H2;1-5,9,16H,6-8H2;1-3H,(H,10,11);4H,3H2,1-2H3.

What are the key properties of 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 2098.96 g/mol, XLogP of 18.15, 16 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163913611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).