(4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H38BF24IO — CID 22728576

IUPAC(4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCOc1ccc([I+]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.C20H26IO/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;1-2-3-4-5-6-10-17-22-20-15-13-19(14-16-20)21-18-11-8-7-9-12-18/h1-12H;7-9,11-16H,2-6,10,17H2,1H3/q-1;+1
InChIKeyYFGIDNKKDBNAET-UHFFFAOYSA-N
MW1272.54 g/mol
LogP13.77
Rot. Bonds14

About (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 22728576) has the molecular formula C52H38BF24IO and a molecular weight of 1272.54 g/mol. Its IUPAC name is (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID22728576
Molecular FormulaC52H38BF24IO
Molecular Weight1272.54 g/mol
Exact Mass1272.17
IUPAC Name(4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCOc1ccc([I+]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.C20H26IO/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;1-2-3-4-5-6-10-17-22-20-15-13-19(14-16-20)21-18-11-8-7-9-12-18/h1-12H;7-9,11-16H,2-6,10,17H2,1H3/q-1;+1
InChIKeyYFGIDNKKDBNAET-UHFFFAOYSA-N
XLogP13.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.54
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-propyl-1,1':4',1''-terphenyl
CID 59856380
4''-Butyl-4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 58051774
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl
CID 59582833
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4''-ethyl-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 117713239
tFPO-CF2-bF3T
CID 118390658
1,2,4,5-tetrafluoro-3-[4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene
CID 11734811
1,6-Bis(phenoxyphenyl)perfluorohexane
CID 88470078
1,2,4,5-tetrafluoro-3-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-6-(trifluoromethyl)benzene
CID 11050400
[4-[5-[4-Bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetrafluorophenyl]-9,9-dimethylxanthen-4-yl]-2,3,5,6-tetrafluorophenyl]-bis(2,4,6-trimethylphenyl)borane
CID 101844931
Tris(p-methoxyphenyl)(triphenylmethyl)phosphonium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
CID 129881323
[5-Bis(2,3,4,5,6-pentafluorophenyl)boranyl-9,9-dimethylxanthen-4-yl]-bis(2,4,6-trimethylphenyl)phosphane
CID 132494748
1-fluoro-4-[(Z)-3-(2-iodophenoxy)-1-phenylprop-1-enyl]benzene
CID 135073859

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 22728576) is (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCOc1ccc([I+]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 (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is YFGIDNKKDBNAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H26IO/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;1-2-3-4-5-6-10-17-22-20-15-13-19(14-16-20)21-18-11-8-7-9-12-18/h1-12H;7-9,11-16H,2-6,10,17H2,1H3/q-1;+1.
What are the key properties of (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1272.54 g/mol, XLogP of 13.77, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 22728576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).