5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C66H48Br2F6N14O4 — CID 163384219

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384219) has the molecular formula C66H48Br2F6N14O4 and a molecular weight of 1375.00 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

• Compound Name: 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163384219
• Molecular Formula: C66H48Br2F6N14O4
• Molecular Weight: 1375.00 g/mol
• Exact Mass: 1372.23
• IUPAC Name: 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1cnnn1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5cccc(Cc6ncnn6-c6ccc(-n7c(=O)c8c(n9ncc(Cc%10ccccc%10)c79)CN(C(=O)c7ccc(Br)c(C(F)(F)F)c7)CC8)cc6)c5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
• InChI: InChI=1S/C66H48Br2F6N14O4/c1-38-32-76-80-85(38)48-16-12-46(13-17-48)84-60-45(34-78-88(60)57-36-82(25-23-51(57)64(84)92)62(90)43-11-21-55(68)53(31-43)66(72,73)74)28-40-8-5-9-41(26-40)29-58-75-37-79-86(58)49-18-14-47(15-19-49)83-59-44(27-39-6-3-2-4-7-39)33-77-87(59)56-35-81(24-22-50(56)63(83)91)61(89)42-10-20-54(67)52(30-42)65(69,70)71/h2-21,26,30-34,37H,22-25,27-29,35-36H2,1H3
• InChIKey: ADUSIEZLAAWWAR-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 180.64 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.00
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384219) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]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-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The canonical SMILES for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1cnnn1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5cccc(Cc6ncnn6-c6ccc(-n7c(=O)c8c(n9ncc(Cc%10ccccc%10)c79)CN(C(=O)c7ccc(Br)c(C(F)(F)F)c7)CC8)cc6)c5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1.

What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

The InChIKey is ADUSIEZLAAWWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48Br2F6N14O4/c1-38-32-76-80-85(38)48-16-12-46(13-17-48)84-60-45(34-78-88(60)57-36-82(25-23-51(57)64(84)92)62(90)43-11-21-55(68)53(31-43)66(72,73)74)28-40-8-5-9-41(26-40)29-58-75-37-79-86(58)49-18-14-47(15-19-49)83-59-44(27-39-6-3-2-4-7-39)33-77-87(59)56-35-81(24-22-50(56)63(83)91)61(89)42-10-20-54(67)52(30-42)65(69,70)71/h2-21,26,30-34,37H,22-25,27-29,35-36H2,1H3.

What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 1375.00 g/mol, XLogP of 11.49, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[3-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methyltriazol-1-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163384219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).