bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane

C48H48B2F20N2O2 — CID 139124707

IUPACbis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane
SMILESCC1(C)CCCC(C)(C)N1CCC[B-](OB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CC1(C)CCCC(C)(C)[N+]12CCCO2
InChIInChI=1S/C36H24B2F20NO.C12H24NO/c1-35(2)7-5-8-36(3,4)59(35)10-6-9-38(13-19(43)27(51)33(57)28(52)20(13)44,14-21(45)29(53)34(58)30(54)22(14)46)60-37(11-15(39)23(47)31(55)24(48)16(11)40)12-17(41)25(49)32(56)26(50)18(12)42;1-11(2)7-5-8-12(3,4)13(11)9-6-10-14-13/h5-10H2,1-4H3;5-10H2,1-4H3/q-1;+1
InChIKeyFXQGOLCJOYPJJP-UHFFFAOYSA-N
MW1086.51 g/mol
LogP11.66
Rot. Bonds10

About bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane

bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane (PubChem CID 139124707) has the molecular formula C48H48B2F20N2O2 and a molecular weight of 1086.51 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane
PubChem CID139124707
Molecular FormulaC48H48B2F20N2O2
Molecular Weight1086.51 g/mol
Exact Mass1086.36
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane
SMILESCC1(C)CCCC(C)(C)N1CCC[B-](OB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CC1(C)CCCC(C)(C)[N+]12CCCO2
InChIInChI=1S/C36H24B2F20NO.C12H24NO/c1-35(2)7-5-8-36(3,4)59(35)10-6-9-38(13-19(43)27(51)33(57)28(52)20(13)44,14-21(45)29(53)34(58)30(54)22(14)46)60-37(11-15(39)23(47)31(55)24(48)16(11)40)12-17(41)25(49)32(56)26(50)18(12)42;1-11(2)7-5-8-12(3,4)13(11)9-6-10-14-13/h5-10H2,1-4H3;5-10H2,1-4H3/q-1;+1
InChIKeyFXQGOLCJOYPJJP-UHFFFAOYSA-N
XLogP11.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.51
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane (CID 139124707) is bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane is CC1(C)CCCC(C)(C)N1CCC[B-](OB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CC1(C)CCCC(C)(C)[N+]12CCCO2.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane?
The InChIKey is FXQGOLCJOYPJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24B2F20NO.C12H24NO/c1-35(2)7-5-8-36(3,4)59(35)10-6-9-38(13-19(43)27(51)33(57)28(52)20(13)44,14-21(45)29(53)34(58)30(54)22(14)46)60-37(11-15(39)23(47)31(55)24(48)16(11)40)12-17(41)25(49)32(56)26(50)18(12)42;1-11(2)7-5-8-12(3,4)13(11)9-6-10-14-13/h5-10H2,1-4H3;5-10H2,1-4H3/q-1;+1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane?
bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane has a molecular weight of 1086.51 g/mol, XLogP of 11.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)boranyloxy-bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-yl)propyl]boranuide;6,6,10,10-tetramethyl-1-oxa-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 139124707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).