5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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

C53H25F35N8O4 — CID 137303798

About 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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

5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 137303798) has the molecular formula C53H25F35N8O4 and a molecular weight of 1502.76 g/mol. Its IUPAC name is 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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: 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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: 137303798
• Molecular Formula: C53H25F35N8O4
• Molecular Weight: 1502.76 g/mol
• Exact Mass: 1502.14
• IUPAC Name: 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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: CC(F)(C(F)(F)COc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c41)-c1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1-3)c1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c21)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C53H25F35N8O4/c1-38(54,43(63,64)50(77,78)79)39(55,56)14-97-22-10-2-6-18-26(22)34-89-30(18)91-35-28-20(8-4-12-24(28)99-16-41(59,60)45(67,68)48(73,74)52(83,84)85)32(93-35)95-37-29-21(9-5-13-25(29)100-17-42(61,62)46(69,70)49(75,76)53(86,87)88)33(96-37)94-36-27-19(31(90-34)92-36)7-3-11-23(27)98-15-40(57,58)44(65,66)47(71,72)51(80,81)82/h2-13H,14-17H2,1H3,(H2,89,90,91,92,93,94,95,96)
• InChIKey: XNWBESLBHGDNAH-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 145.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1502.76
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 137303798) is 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 CC(F)(C(F)(F)COc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c41)-c1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1-3)c1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c21)C(F)(F)C(F)(F)F.

What is the InChIKey of 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 XNWBESLBHGDNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H25F35N8O4/c1-38(54,43(63,64)50(77,78)79)39(55,56)14-97-22-10-2-6-18-26(22)34-89-30(18)91-35-28-20(8-4-12-24(28)99-16-41(59,60)45(67,68)48(73,74)52(83,84)85)32(93-35)95-37-29-21(9-5-13-25(29)100-17-42(61,62)46(69,70)49(75,76)53(86,87)88)33(96-37)94-36-27-19(31(90-34)92-36)7-3-11-23(27)98-15-40(57,58)44(65,66)47(71,72)51(80,81)82/h2-13H,14-17H2,1H3,(H2,89,90,91,92,93,94,95,96).

What are the key properties of 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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?

5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 1502.76 g/mol, XLogP of 18.35, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,23-tris(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-32-(2,2,3,4,4,5,5,5-octafluoro-3-methylpentoxy)-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 137303798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).