[5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium

C40H33F9IO+ — CID 159799175

IUPAC[5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium
SMILESCCCCCCc1cc([I+]c2ccc(OC)cc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H33F9IO/c1-3-4-5-6-10-28-24-34(50-32-17-19-33(51-2)20-18-32)36(26-12-8-15-30(22-26)39(44,45)46)37(27-13-9-16-31(23-27)40(47,48)49)35(28)25-11-7-14-29(21-25)38(41,42)43/h7-9,11-24H,3-6,10H2,1-2H3/q+1
InChIKeyJFNFKFUUIWQTPH-UHFFFAOYSA-N
MW827.59 g/mol
LogP10.00
Rot. Bonds11

About [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium

[5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium (PubChem CID 159799175) has the molecular formula C40H33F9IO+ and a molecular weight of 827.59 g/mol. Its IUPAC name is [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium.

Molecular Properties

Compound Name[5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium
PubChem CID159799175
Molecular FormulaC40H33F9IO+
Molecular Weight827.59 g/mol
Exact Mass827.14
IUPAC Name[5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium
SMILESCCCCCCc1cc([I+]c2ccc(OC)cc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H33F9IO/c1-3-4-5-6-10-28-24-34(50-32-17-19-33(51-2)20-18-32)36(26-12-8-15-30(22-26)39(44,45)46)37(27-13-9-16-31(23-27)40(47,48)49)35(28)25-11-7-14-29(21-25)38(41,42)43/h7-9,11-24H,3-6,10H2,1-2H3/q+1
InChIKeyJFNFKFUUIWQTPH-UHFFFAOYSA-N
XLogP10.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.59
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate
CID 158868080
(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]iodanium hexafluorophosphate
CID 46901790
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798
4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
CID 174287506
1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)
CID 91009904
N-butyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 154621321
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
(2,3-didodecylphenyl)-(4-methylphenyl)iodanium
CID 21465847
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 15218997
2-chloro-3-hexyl-5-(4-methoxyphenyl)thiophene
CID 102205396
1-decyl-2,4-dimethoxybenzene
CID 524862
(2-dodecylphenyl)-phenyliodanium
CID 71346561

Frequently Asked Questions

What is the IUPAC name of [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium?
The IUPAC name of [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium (CID 159799175) is [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium.
What is the SMILES notation for [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium?
The canonical SMILES for [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium is CCCCCCc1cc([I+]c2ccc(OC)cc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium?
The InChIKey is JFNFKFUUIWQTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F9IO/c1-3-4-5-6-10-28-24-34(50-32-17-19-33(51-2)20-18-32)36(26-12-8-15-30(22-26)39(44,45)46)37(27-13-9-16-31(23-27)40(47,48)49)35(28)25-11-7-14-29(21-25)38(41,42)43/h7-9,11-24H,3-6,10H2,1-2H3/q+1.
What are the key properties of [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium?
[5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium has a molecular weight of 827.59 g/mol, XLogP of 10.00, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium is sourced from PubChem (CID 159799175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).