5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid

C59H50BBr2Cl2N9O8 — CID 159392841

About 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid

5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid (PubChem CID 159392841) has the molecular formula C59H50BBr2Cl2N9O8 and a molecular weight of 1254.63 g/mol. Its IUPAC name is 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid.

Molecular Properties

• Compound Name: 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid
• PubChem CID: 159392841
• Molecular Formula: C59H50BBr2Cl2N9O8
• Molecular Weight: 1254.63 g/mol
• Exact Mass: 1251.16
• IUPAC Name: 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid
• SMILES: COc1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc(N)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.OB(O)c1ccccc1
• InChI: InChI=1S/C30H24BrClN4O3.C23H19BrClN5O3.C6H7BO2/c1-39-23-10-8-22(9-11-23)35-28-21(15-19-5-3-2-4-6-19)17-33-36(28)27-18-34(14-13-24(27)30(35)38)29(37)20-7-12-25(31)26(32)16-20;1-33-15-5-3-14(4-6-15)29-21-19(26)11-27-30(21)20-12-28(9-8-16(20)23(29)32)22(31)13-2-7-17(24)18(25)10-13;8-7(9)6-4-2-1-3-5-6/h2-12,16-17H,13-15,18H2,1H3;2-7,10-11H,8-9,12,26H2,1H3;1-5,8-9H
• InChIKey: LMIMBYACFUWAQR-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 204.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.63
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid?

The IUPAC name of 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid (CID 159392841) is 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid.

What is the SMILES notation for 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid?

The canonical SMILES for 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid is COc1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.COc1ccc(-n2c(=O)c3c(n4ncc(N)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.OB(O)c1ccccc1.

What is the InChIKey of 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid?

The InChIKey is LMIMBYACFUWAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrClN4O3.C23H19BrClN5O3.C6H7BO2/c1-39-23-10-8-22(9-11-23)35-28-21(15-19-5-3-2-4-6-19)17-33-36(28)27-18-34(14-13-24(27)30(35)38)29(37)20-7-12-25(31)26(32)16-20;1-33-15-5-3-14(4-6-15)29-21-19(26)11-27-30(21)20-12-28(9-8-16(20)23(29)32)22(31)13-2-7-17(24)18(25)10-13;8-7(9)6-4-2-1-3-5-6/h2-12,16-17H,13-15,18H2,1H3;2-7,10-11H,8-9,12,26H2,1H3;1-5,8-9H.

What are the key properties of 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid?

5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid has a molecular weight of 1254.63 g/mol, XLogP of 8.76, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;phenylboronic acid is sourced from PubChem (CID 159392841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).