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

C47H30BF24N — CID 139731101

IUPAC1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCc1cc[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.C15H18N/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;1-2-6-14-9-11-16(12-10-14)13-15-7-4-3-5-8-15/h1-12H;3-5,7-12H,2,6,13H2,1H3/q-1;+1
InChIKeyPDBJBSDNNVSNGR-UHFFFAOYSA-N
MW1075.53 g/mol
LogP14.19
Rot. Bonds8

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

1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731101) has the molecular formula C47H30BF24N and a molecular weight of 1075.53 g/mol. Its IUPAC name is 1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731101
Molecular FormulaC47H30BF24N
Molecular Weight1075.53 g/mol
Exact Mass1075.21
IUPAC Name1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCc1cc[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.C15H18N/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;1-2-6-14-9-11-16(12-10-14)13-15-7-4-3-5-8-15/h1-12H;3-5,7-12H,2,6,13H2,1H3/q-1;+1
InChIKeyPDBJBSDNNVSNGR-UHFFFAOYSA-N
XLogP14.19
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.53
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731101) is 1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCc1cc[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-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is PDBJBSDNNVSNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H18N/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;1-2-6-14-9-11-16(12-10-14)13-15-7-4-3-5-8-15/h1-12H;3-5,7-12H,2,6,13H2,1H3/q-1;+1.
What are the key properties of 1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1075.53 g/mol, XLogP of 14.19, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-propylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).