1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C61H54BF24NO2 — CID 139732322

IUPAC1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCC(=O)c1cc[n+](CC(=O)c2ccccc2)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.C29H42NO2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(31)27-21-23-30(24-22-27)25-29(32)26-18-15-14-16-19-26/h1-12H;14-16,18-19,21-24H,2-13,17,20,25H2,1H3/q-1;+1
InChIKeySZPUJEXSYMPQPI-UHFFFAOYSA-N
MW1299.87 g/mol
LogP18.74
Rot. Bonds22

About 1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732322) has the molecular formula C61H54BF24NO2 and a molecular weight of 1299.87 g/mol. Its IUPAC name is 1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732322
Molecular FormulaC61H54BF24NO2
Molecular Weight1299.87 g/mol
Exact Mass1299.39
IUPAC Name1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCC(=O)c1cc[n+](CC(=O)c2ccccc2)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.C29H42NO2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(31)27-21-23-30(24-22-27)25-29(32)26-18-15-14-16-19-26/h1-12H;14-16,18-19,21-24H,2-13,17,20,25H2,1H3/q-1;+1
InChIKeySZPUJEXSYMPQPI-UHFFFAOYSA-N
XLogP18.74
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.87
LogP ≤ 518.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732322) is 1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCC(=O)c1cc[n+](CC(=O)c2ccccc2)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-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is SZPUJEXSYMPQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C29H42NO2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(31)27-21-23-30(24-22-27)25-29(32)26-18-15-14-16-19-26/h1-12H;14-16,18-19,21-24H,2-13,17,20,25H2,1H3/q-1;+1.
What are the key properties of 1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1299.87 g/mol, XLogP of 18.74, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).