11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione

C55H37F17N2O2 — CID 169156694

About 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione

11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione (PubChem CID 169156694) has the molecular formula C55H37F17N2O2 and a molecular weight of 1080.88 g/mol. Its IUPAC name is 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione.

Molecular Properties

• Compound Name: 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione
• PubChem CID: 169156694
• Molecular Formula: C55H37F17N2O2
• Molecular Weight: 1080.88 g/mol
• Exact Mass: 1080.26
• IUPAC Name: 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione
• SMILES: CC12CCC(C)(CC1)c1cc3c4cc(C(C(F)(F)F)C(F)(F)F)cc5c6c(F)c7c(c(F)c6n(c3cc1C2=O)c45)c1cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2c3cc4c(cc3n7c21)C(=O)C1(C)CCC4(C)CC1
• InChI: InChI=1S/C55H37F17N2O2/c1-46-5-9-48(3,10-6-46)44(75)27-19-33-23(17-31(27)46)25-13-21(43(51(58,59)60)52(61,62)63)14-29-35-37(56)42-36(38(57)41(35)73(33)39(25)29)30-16-22(50(53(64,65)66,54(67,68)69)55(70,71)72)15-26-24-18-32-28(20-34(24)74(42)40(26)30)45(76)49(4)11-7-47(32,2)8-12-49/h13-20,43H,5-12H2,1-4H3
• InChIKey: BSYJWWNIVDPQBH-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.88
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione?

The IUPAC name of 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione (CID 169156694) is 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione.

What is the SMILES notation for 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione?

The canonical SMILES for 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione is CC12CCC(C)(CC1)c1cc3c4cc(C(C(F)(F)F)C(F)(F)F)cc5c6c(F)c7c(c(F)c6n(c3cc1C2=O)c45)c1cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2c3cc4c(cc3n7c21)C(=O)C1(C)CCC4(C)CC1.

What is the InChIKey of 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione?

The InChIKey is BSYJWWNIVDPQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37F17N2O2/c1-46-5-9-48(3,10-6-46)44(75)27-19-33-23(17-31(27)46)25-13-21(43(51(58,59)60)52(61,62)63)14-29-35-37(56)42-36(38(57)41(35)73(33)39(25)29)30-16-22(50(53(64,65)66,54(67,68)69)55(70,71)72)15-26-24-18-32-28(20-34(24)74(42)40(26)30)45(76)49(4)11-7-47(32,2)8-12-49/h13-20,43H,5-12H2,1-4H3.

What are the key properties of 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione?

11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione has a molecular weight of 1080.88 g/mol, XLogP of 17.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,31-difluoro-7-(1,1,1,3,3,3-hexafluoropropan-2-yl)-27-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,18,21,38-tetramethyl-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11,14,16(22),23,25(44),26,28,30,34-pentadecaene-17,37-dione is sourced from PubChem (CID 169156694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).