1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide

C72H71BF52N2Si4 — CID 11815802

IUPAC1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide
SMILESCCCCn1cc[n+](C)c1.C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([B-](c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)(c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C64H56BF52Si4.C8H15N2/c1-118(2,29-25-41(66,67)45(74,75)49(82,83)53(90,91)57(98,99)61(106,107)108)37-17-9-33(10-18-37)65(34-11-19-38(20-12-34)119(3,4)30-26-42(68,69)46(76,77)50(84,85)54(92,93)58(100,101)62(109,110)111,35-13-21-39(22-14-35)120(5,6)31-27-43(70,71)47(78,79)51(86,87)55(94,95)59(102,103)63(112,113)114)36-15-23-40(24-16-36)121(7,8)32-28-44(72,73)48(80,81)52(88,89)56(96,97)60(104,105)64(115,116)117;1-3-4-5-10-7-6-9(2)8-10/h9-24H,25-32H2,1-8H3;6-8H,3-5H2,1-2H3/q-1;+1
InChIKeyDQYOMLVQJXKELJ-UHFFFAOYSA-N
MW2075.43 g/mol
LogP24.35
Rot. Bonds39

About 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide

1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide (PubChem CID 11815802) has the molecular formula C72H71BF52N2Si4 and a molecular weight of 2075.43 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide
PubChem CID11815802
Molecular FormulaC72H71BF52N2Si4
Molecular Weight2075.43 g/mol
Exact Mass2074.40
IUPAC Name1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide
SMILESCCCCn1cc[n+](C)c1.C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([B-](c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)(c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C64H56BF52Si4.C8H15N2/c1-118(2,29-25-41(66,67)45(74,75)49(82,83)53(90,91)57(98,99)61(106,107)108)37-17-9-33(10-18-37)65(34-11-19-38(20-12-34)119(3,4)30-26-42(68,69)46(76,77)50(84,85)54(92,93)58(100,101)62(109,110)111,35-13-21-39(22-14-35)120(5,6)31-27-43(70,71)47(78,79)51(86,87)55(94,95)59(102,103)63(112,113)114)36-15-23-40(24-16-36)121(7,8)32-28-44(72,73)48(80,81)52(88,89)56(96,97)60(104,105)64(115,116)117;1-3-4-5-10-7-6-9(2)8-10/h9-24H,25-32H2,1-8H3;6-8H,3-5H2,1-2H3/q-1;+1
InChIKeyDQYOMLVQJXKELJ-UHFFFAOYSA-N
XLogP24.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002075.43
LogP ≤ 524.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide (CID 11815802) is 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide is CCCCn1cc[n+](C)c1.C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([B-](c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)(c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c2ccc([Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide?
The InChIKey is DQYOMLVQJXKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56BF52Si4.C8H15N2/c1-118(2,29-25-41(66,67)45(74,75)49(82,83)53(90,91)57(98,99)61(106,107)108)37-17-9-33(10-18-37)65(34-11-19-38(20-12-34)119(3,4)30-26-42(68,69)46(76,77)50(84,85)54(92,93)58(100,101)62(109,110)111,35-13-21-39(22-14-35)120(5,6)31-27-43(70,71)47(78,79)51(86,87)55(94,95)59(102,103)63(112,113)114)36-15-23-40(24-16-36)121(7,8)32-28-44(72,73)48(80,81)52(88,89)56(96,97)60(104,105)64(115,116)117;1-3-4-5-10-7-6-9(2)8-10/h9-24H,25-32H2,1-8H3;6-8H,3-5H2,1-2H3/q-1;+1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide?
1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide has a molecular weight of 2075.43 g/mol, XLogP of 24.35, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;tetrakis[4-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]boranuide is sourced from PubChem (CID 11815802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).