4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride

C49H29F8N3O2 — CID 164528199

About 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride

4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride (PubChem CID 164528199) has the molecular formula C49H29F8N3O2 and a molecular weight of 843.77 g/mol. Its IUPAC name is 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride.

Molecular Properties

• Compound Name: 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride
• PubChem CID: 164528199
• Molecular Formula: C49H29F8N3O2
• Molecular Weight: 843.77 g/mol
• Exact Mass: 843.21
• IUPAC Name: 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride
• SMILES: CC1(F)CCC(F)(F)c2ncc3c(c21)c1cc2c(oc4c(-c5ccccc5)c5c(oc6ccccc65)c(-c5ccccc5)c42)c2c4c5c(ncc4n3c12)C(F)(F)CCC5(F)F.F
• InChI: InChI=1S/C49H28F7N3O2.FH/c1-46(50)16-17-48(53,54)44-38(46)33-26-20-27-35-32(24-12-6-3-7-13-24)42-34(25-14-8-9-15-30(25)60-42)31(23-10-4-2-5-11-23)43(35)61-41(27)37-36-29(59(40(26)37)28(33)21-57-44)22-58-45-39(36)47(51,52)18-19-49(45,55)56;/h2-15,20-22H,16-19H2,1H3;1H
• InChIKey: RVZJFRPPZKXAJF-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 56.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.77
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride?

The IUPAC name of 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride (CID 164528199) is 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride.

What is the SMILES notation for 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride?

The canonical SMILES for 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride is CC1(F)CCC(F)(F)c2ncc3c(c21)c1cc2c(oc4c(-c5ccccc5)c5c(oc6ccccc65)c(-c5ccccc5)c42)c2c4c5c(ncc4n3c12)C(F)(F)CCC5(F)F.F.

What is the InChIKey of 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride?

The InChIKey is RVZJFRPPZKXAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F7N3O2.FH/c1-46(50)16-17-48(53,54)44-38(46)33-26-20-27-35-32(24-12-6-3-7-13-24)42-34(25-14-8-9-15-30(25)60-42)31(23-10-4-2-5-11-23)43(35)61-41(27)37-36-29(59(40(26)37)28(33)21-57-44)22-58-45-39(36)47(51,52)18-19-49(45,55)56;/h2-15,20-22H,16-19H2,1H3;1H.

What are the key properties of 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride?

4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride has a molecular weight of 843.77 g/mol, XLogP of 14.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,7,17,17,20,20-heptafluoro-4-methyl-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;hydrofluoride is sourced from PubChem (CID 164528199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).