4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene

C48H25F8N3O2 — CID 167116454

About 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene

4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene (PubChem CID 167116454) has the molecular formula C48H25F8N3O2 and a molecular weight of 827.73 g/mol. Its IUPAC name is 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene.

Molecular Properties

• Compound Name: 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene
• PubChem CID: 167116454
• Molecular Formula: C48H25F8N3O2
• Molecular Weight: 827.73 g/mol
• Exact Mass: 827.18
• IUPAC Name: 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene
• SMILES: FC1(F)CCC(F)(F)c2c1ncc1c2c2cc3c(oc4c(-c5ccccc5)c5c(oc6ccccc65)c(-c5ccccc5)c43)c3c4c5c(ncc4n1c23)C(F)(F)CCC5(F)F
• InChI: InChI=1S/C48H25F8N3O2/c49-45(50)15-17-47(53,54)43-37(45)32-25-19-26-34-31(23-11-5-2-6-12-23)41-33(24-13-7-8-14-29(24)60-41)30(22-9-3-1-4-10-22)42(34)61-40(26)36-35-28(59(39(25)36)27(32)20-57-43)21-58-44-38(35)46(51,52)16-18-48(44,55)56/h1-14,19-21H,15-18H2
• InChIKey: DXEVPBWPCJIRSJ-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 56.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.73
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene?

The IUPAC name of 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene (CID 167116454) is 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene.

What is the SMILES notation for 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene?

The canonical SMILES for 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene is FC1(F)CCC(F)(F)c2c1ncc1c2c2cc3c(oc4c(-c5ccccc5)c5c(oc6ccccc65)c(-c5ccccc5)c43)c3c4c5c(ncc4n1c23)C(F)(F)CCC5(F)F.

What is the InChIKey of 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene?

The InChIKey is DXEVPBWPCJIRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25F8N3O2/c49-45(50)15-17-47(53,54)43-37(45)32-25-19-26-34-31(23-11-5-2-6-12-23)41-33(24-13-7-8-14-29(24)60-41)30(22-9-3-1-4-10-22)42(34)61-40(26)36-35-28(59(39(25)36)27(32)20-57-43)21-58-44-38(35)46(51,52)16-18-48(44,55)56/h1-14,19-21H,15-18H2.

What are the key properties of 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene?

4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene has a molecular weight of 827.73 g/mol, XLogP of 14.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,7,7,17,17,20,20-octafluoro-27,37-diphenyl-25,35-dioxa-9,12,15-triazaundecacyclo[21.17.1.02,11.03,8.012,41.013,22.016,21.024,39.026,38.028,36.029,34]hentetraconta-1(40),2,8,10,13,15,21,23(41),24(39),26(38),27,29,31,33,36-pentadecaene is sourced from PubChem (CID 167116454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).