butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

C58H11BF43N — CID 22638391

IUPACbutyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
SMILESCCCC[NH2+]C(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C40BF28.C12F10.C6H10F5N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-12-6(10,11)5(7,8)9/h;;12H,2-4H2,1H3/q-1;;/p+1
InChIKeyWFFMKNPPZNYDEG-UHFFFAOYSA-O
MW1549.46 g/mol
LogP17.82
Rot. Bonds9

About butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (PubChem CID 22638391) has the molecular formula C58H11BF43N and a molecular weight of 1549.46 g/mol. Its IUPAC name is butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.

Molecular Properties

Compound Namebutyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
PubChem CID22638391
Molecular FormulaC58H11BF43N
Molecular Weight1549.46 g/mol
Exact Mass1549.03
IUPAC Namebutyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
SMILESCCCC[NH2+]C(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C40BF28.C12F10.C6H10F5N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-12-6(10,11)5(7,8)9/h;;12H,2-4H2,1H3/q-1;;/p+1
InChIKeyWFFMKNPPZNYDEG-UHFFFAOYSA-O
XLogP17.82
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001549.46
LogP ≤ 517.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The IUPAC name of butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (CID 22638391) is butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.
What is the SMILES notation for butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The canonical SMILES for butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is CCCC[NH2+]C(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F.
What is the InChIKey of butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The InChIKey is WFFMKNPPZNYDEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C40BF28.C12F10.C6H10F5N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-12-6(10,11)5(7,8)9/h;;12H,2-4H2,1H3/q-1;;/p+1.
What are the key properties of butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide has a molecular weight of 1549.46 g/mol, XLogP of 17.82, 9 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is sourced from PubChem (CID 22638391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).