[(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide

C36H25B2F20N — CID 139124703

IUPAC[(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC1(C)CCCC(C)(C)[NH+]1CC[C@@H](B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[BH-](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H24B2F20N/c1-35(2)7-5-8-36(3,4)59(35)9-6-10(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)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/h10,37H,5-9H2,1-4H3/q-1/p+1/t10-/m1/s1
InChIKeyKJVNQQXRFAZVFF-SNVBAGLBSA-O
MW873.19 g/mol
LogP7.04
Rot. Bonds9

About [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide

[(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139124703) has the molecular formula C36H25B2F20N and a molecular weight of 873.19 g/mol. Its IUPAC name is [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139124703
Molecular FormulaC36H25B2F20N
Molecular Weight873.19 g/mol
Exact Mass873.19
IUPAC Name[(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC1(C)CCCC(C)(C)[NH+]1CC[C@@H](B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[BH-](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C36H24B2F20N/c1-35(2)7-5-8-36(3,4)59(35)9-6-10(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)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/h10,37H,5-9H2,1-4H3/q-1/p+1/t10-/m1/s1
InChIKeyKJVNQQXRFAZVFF-SNVBAGLBSA-O
XLogP7.04
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.19
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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'}

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Related Compounds

bis(2,3,4,5,6-pentafluorophenyl)-[3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]boranuide
CID 139124705
1-methyl-N-[(3,4,5-trifluorophenyl)methyl]cyclobutan-1-amine
CID 115765781
bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane
CID 139173015
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 88961957
chloro-(2,3,4,5,6-pentafluorophenyl)-[2-(2,2,6,6-tetramethylpiperidin-1-yl)phenyl]borane
CID 132507174
N,N-dimethyl-1-[[(3,4,5-trifluorophenyl)methylamino]methyl]cyclobutan-1-amine
CID 105415319
2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium;hydrobromide
CID 175836735
5,5-bis(2,3,4,5,6-pentafluorophenyl)-2-[(2S)-1-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-yl]-1,4-dioxa-3-aza-2-azonia-5-boranuidacyclopent-2-ene
CID 139049473
1-[4-(chloromethyl)-2,6-difluorophenyl]-2,2-dimethylpyrrolidine
CID 63219563
N-methyl-1-spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclobutane]-1-ylmethanamine
CID 83909985
3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine
CID 65283826
2,6-difluoro-4-[[(1-methylcyclohexyl)methylamino]methyl]phenol
CID 103753065

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139124703) is [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide is CC1(C)CCCC(C)(C)[NH+]1CC[C@@H](B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[BH-](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is KJVNQQXRFAZVFF-SNVBAGLBSA-O. The full InChI is InChI=1S/C36H24B2F20N/c1-35(2)7-5-8-36(3,4)59(35)9-6-10(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)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/h10,37H,5-9H2,1-4H3/q-1/p+1/t10-/m1/s1.
What are the key properties of [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
[(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 873.19 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3-(2,2,6,6-tetramethylpiperidin-1-ium-1-yl)propyl]-bis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139124703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).