6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C56H42F24N8O8 — CID 137286337

About 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 137286337) has the molecular formula C56H42F24N8O8 and a molecular weight of 1410.95 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 137286337
• Molecular Formula: C56H42F24N8O8
• Molecular Weight: 1410.95 g/mol
• Exact Mass: 1410.27
• IUPAC Name: 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: FC(F)(F)COCc1cc2c(cc1COCC(F)(F)F)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(COCC(F)(F)F)c(COCC(F)(F)F)cc41)-c1cc(COCC(F)(F)F)c(COCC(F)(F)F)cc1-3)c1cc(COCC(F)(F)F)c(COCC(F)(F)F)cc21
• InChI: InChI=1S/C56H42F24N8O8/c57-49(58,59)17-89-9-25-1-33-34(2-26(25)10-90-18-50(60,61)62)42-81-41(33)85-43-35-3-27(11-91-19-51(63,64)65)28(12-92-20-52(66,67)68)4-36(35)45(82-43)87-47-39-7-31(15-95-23-55(75,76)77)32(16-96-24-56(78,79)80)8-40(39)48(84-47)88-46-38-6-30(14-94-22-54(72,73)74)29(13-93-21-53(69,70)71)5-37(38)44(83-46)86-42/h1-8H,9-24H2,(H2,81,82,83,84,85,86,87,88)
• InChIKey: IODDQWVXVCDZDV-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.95
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 137286337) is 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is FC(F)(F)COCc1cc2c(cc1COCC(F)(F)F)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(COCC(F)(F)F)c(COCC(F)(F)F)cc41)-c1cc(COCC(F)(F)F)c(COCC(F)(F)F)cc1-3)c1cc(COCC(F)(F)F)c(COCC(F)(F)F)cc21.

What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is IODDQWVXVCDZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42F24N8O8/c57-49(58,59)17-89-9-25-1-33-34(2-26(25)10-90-18-50(60,61)62)42-81-41(33)85-43-35-3-27(11-91-19-51(63,64)65)28(12-92-20-52(66,67)68)4-36(35)45(82-43)87-47-39-7-31(15-95-23-55(75,76)77)32(16-96-24-56(78,79)80)8-40(39)48(84-47)88-46-38-6-30(14-94-22-54(72,73)74)29(13-93-21-53(69,70)71)5-37(38)44(83-46)86-42/h1-8H,9-24H2,(H2,81,82,83,84,85,86,87,88).

What are the key properties of 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1410.95 g/mol, XLogP of 15.50, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,15,16,24,25,33,34-octakis(2,2,2-trifluoroethoxymethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 137286337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).