1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C56H48BF24N — CID 139731442

IUPAC1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCc1cc[n+](Cc2ccccc2)cc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C24H36N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-4-5-6-7-8-9-10-12-15-23-18-20-25(21-19-23)22-24-16-13-11-14-17-24/h1-12H;11,13-14,16-21H,2-10,12,15,22H2,1H3/q-1;+1
InChIKeyAZBXNVUUSFRMTF-UHFFFAOYSA-N
MW1201.77 g/mol
LogP17.70
Rot. Bonds17

About 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731442) has the molecular formula C56H48BF24N and a molecular weight of 1201.77 g/mol. Its IUPAC name is 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731442
Molecular FormulaC56H48BF24N
Molecular Weight1201.77 g/mol
Exact Mass1201.35
IUPAC Name1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCc1cc[n+](Cc2ccccc2)cc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C24H36N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-4-5-6-7-8-9-10-12-15-23-18-20-25(21-19-23)22-24-16-13-11-14-17-24/h1-12H;11,13-14,16-21H,2-10,12,15,22H2,1H3/q-1;+1
InChIKeyAZBXNVUUSFRMTF-UHFFFAOYSA-N
XLogP17.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.77
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731442) is 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCc1cc[n+](Cc2ccccc2)cc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is AZBXNVUUSFRMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C24H36N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-3-4-5-6-7-8-9-10-12-15-23-18-20-25(21-19-23)22-24-16-13-11-14-17-24/h1-12H;11,13-14,16-21H,2-10,12,15,22H2,1H3/q-1;+1.
What are the key properties of 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1201.77 g/mol, XLogP of 17.70, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-dodecylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).