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

C67H50Br2F6N14O4 — CID 163383849

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383849) has the molecular formula C67H50Br2F6N14O4 and a molecular weight of 1389.03 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• PubChem CID: 163383849
• Molecular Formula: C67H50Br2F6N14O4
• Molecular Weight: 1389.03 g/mol
• Exact Mass: 1386.24
• IUPAC Name: 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
• SMILES: Cc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccc(Cc7cnnn7-c7ccc(-n8c(=O)c9c(n%10ncc(Cc%11ccccc%11)c8%10)CN(C(=O)c8ccc(Br)c(C(F)(F)F)c8)CC9)cc7)cc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)cc2)n1C
• InChI: InChI=1S/C67H50Br2F6N14O4/c1-38-79-80-59(82(38)2)42-12-16-47(17-13-42)85-61-46(34-78-89(61)57-36-83(26-24-51(57)64(85)92)62(90)43-14-22-55(68)53(31-43)66(70,71)72)29-40-8-10-41(11-9-40)30-50-35-76-81-87(50)49-20-18-48(19-21-49)86-60-45(28-39-6-4-3-5-7-39)33-77-88(60)58-37-84(27-25-52(58)65(86)93)63(91)44-15-23-56(69)54(32-44)67(73,74)75/h3-23,31-35H,24-30,36-37H2,1-2H3
• InChIKey: KCEDCIAOUMYRKT-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 180.64 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.03
LogP ≤ 5	11.70
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-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383849) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1nnc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccc(Cc7cnnn7-c7ccc(-n8c(=O)c9c(n%10ncc(Cc%11ccccc%11)c8%10)CN(C(=O)c8ccc(Br)c(C(F)(F)F)c8)CC9)cc7)cc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)cc2)n1C.

What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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 KCEDCIAOUMYRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50Br2F6N14O4/c1-38-79-80-59(82(38)2)42-12-16-47(17-13-42)85-61-46(34-78-89(61)57-36-83(26-24-51(57)64(85)92)62(90)43-14-22-55(68)53(31-43)66(70,71)72)29-40-8-10-41(11-9-40)30-50-35-76-81-87(50)49-20-18-48(19-21-49)86-60-45(28-39-6-4-3-5-7-39)33-77-88(60)58-37-84(27-25-52(58)65(86)93)63(91)44-15-23-56(69)54(32-44)67(73,74)75/h3-23,31-35H,24-30,36-37H2,1-2H3.

What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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 1389.03 g/mol, XLogP of 11.70, 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-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-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]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 163383849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).