bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C76H86BF24IO4 — CID 139729199

IUPACbis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc([I+]c2ccc(C(=O)CCCCCCCCCCCCCCCCC)o2)o1.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/C44H74IO4.C32H12BF24/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46)41-35-37-43(48-41)45-44-38-36-42(49-44)40(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;34-25(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/h35-38H,3-34H2,1-2H3;1-12H/q+1;-1
InChIKeyKKZQKBKGPRYCTG-UHFFFAOYSA-N
MW1657.19 g/mol
LogP23.10
Rot. Bonds40

About bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139729199) has the molecular formula C76H86BF24IO4 and a molecular weight of 1657.19 g/mol. Its IUPAC name is bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139729199
Molecular FormulaC76H86BF24IO4
Molecular Weight1657.19 g/mol
Exact Mass1656.53
IUPAC Namebis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCC(=O)c1ccc([I+]c2ccc(C(=O)CCCCCCCCCCCCCCCCC)o2)o1.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/C44H74IO4.C32H12BF24/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46)41-35-37-43(48-41)45-44-38-36-42(49-44)40(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;34-25(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/h35-38H,3-34H2,1-2H3;1-12H/q+1;-1
InChIKeyKKZQKBKGPRYCTG-UHFFFAOYSA-N
XLogP23.10
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001657.19
LogP ≤ 523.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729060
1-(5-ethylfuran-2-yl)heptan-1-one
CID 114752170
1-(1-benzylpyridin-1-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731840
1-(1-benzylpyridin-1-ium-2-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732286
dimethyl-[2-(4-octadecylphenyl)-2-oxoethyl]sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728047
1-(1-benzylpyrazin-1-ium-2-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736502
1-(4-phenacylpyrazin-4-ium-2-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738402
dioctadecyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728076
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847
1-(5-bromofuran-2-yl)tridecan-1-one
CID 12603011
1-(5-bromofuran-2-yl)heptan-1-one
CID 114752198
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571

Frequently Asked Questions

What is the IUPAC name of bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139729199) is bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCCCC(=O)c1ccc([I+]c2ccc(C(=O)CCCCCCCCCCCCCCCCC)o2)o1.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 bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is KKZQKBKGPRYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74IO4.C32H12BF24/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(46)41-35-37-43(48-41)45-44-38-36-42(49-44)40(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;34-25(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/h35-38H,3-34H2,1-2H3;1-12H/q+1;-1.
What are the key properties of bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1657.19 g/mol, XLogP of 23.10, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-octadecanoylfuran-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139729199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).