1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

C64H26BF40N — CID 22637984

IUPAC1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CCC.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.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40BF28.C12H21F6N.C12H4F6/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;1-3-5-6-7-8-10(13,14)11(15,16)12(17,18)19-9-4-2;13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h;19H,3-9H2,1-2H3;1-4H/q-1;;/p+1
InChIKeyPMEJQFKJUYMUKX-UHFFFAOYSA-O
MW1579.65 g/mol
LogP19.55
Rot. Bonds15

About 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (PubChem CID 22637984) has the molecular formula C64H26BF40N and a molecular weight of 1579.65 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
PubChem CID22637984
Molecular FormulaC64H26BF40N
Molecular Weight1579.65 g/mol
Exact Mass1579.15
IUPAC Name1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CCC.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.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40BF28.C12H21F6N.C12H4F6/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;1-3-5-6-7-8-10(13,14)11(15,16)12(17,18)19-9-4-2;13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h;19H,3-9H2,1-2H3;1-4H/q-1;;/p+1
InChIKeyPMEJQFKJUYMUKX-UHFFFAOYSA-O
XLogP19.55
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001579.65
LogP ≤ 519.55
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 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The IUPAC name of 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (CID 22637984) is 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The canonical SMILES for 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CCC.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.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
The InChIKey is PMEJQFKJUYMUKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C40BF28.C12H21F6N.C12H4F6/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;1-3-5-6-7-8-10(13,14)11(15,16)12(17,18)19-9-4-2;13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h;19H,3-9H2,1-2H3;1-4H/q-1;;/p+1.
What are the key properties of 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?
1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide has a molecular weight of 1579.65 g/mol, XLogP of 19.55, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorononyl(propyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is sourced from PubChem (CID 22637984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).