(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate

C21H28F6IO4P — CID 162062630

IUPAC(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate
SMILESCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H28IO4.F6P/c1-5-6-7-8-13-26-17-11-9-16(10-12-17)22-21-19(24-3)14-18(23-2)15-20(21)25-4;1-7(2,3,4,5)6/h9-12,14-15H,5-8,13H2,1-4H3;/q+1;-1
InChIKeyZAAUJGNOVQNRPJ-UHFFFAOYSA-N
MW616.32 g/mol
LogP5.18
Rot. Bonds11

About (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate

(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate (PubChem CID 162062630) has the molecular formula C21H28F6IO4P and a molecular weight of 616.32 g/mol. Its IUPAC name is (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate.

Molecular Properties

Compound Name(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate
PubChem CID162062630
Molecular FormulaC21H28F6IO4P
Molecular Weight616.32 g/mol
Exact Mass616.07
IUPAC Name(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate
SMILESCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H28IO4.F6P/c1-5-6-7-8-13-26-17-11-9-16(10-12-17)22-21-19(24-3)14-18(23-2)15-20(21)25-4;1-7(2,3,4,5)6/h9-12,14-15H,5-8,13H2,1-4H3;/q+1;-1
InChIKeyZAAUJGNOVQNRPJ-UHFFFAOYSA-N
XLogP5.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.32
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium
CID 87172585
1,3,5-trimethoxy-2-(4-octoxyphenyl)iodanuidylbenzene hexafluorophosphate
CID 162330163
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
1-methoxy-4-tetradecoxybenzene
CID 91712423
(4-pentoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 89019643
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
(2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate
CID 87144869
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium
CID 89019651
1,4-dipentoxybenzene
CID 18314717
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate?
The IUPAC name of (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate (CID 162062630) is (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate.
What is the SMILES notation for (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate?
The canonical SMILES for (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate is CCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate?
The InChIKey is ZAAUJGNOVQNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28IO4.F6P/c1-5-6-7-8-13-26-17-11-9-16(10-12-17)22-21-19(24-3)14-18(23-2)15-20(21)25-4;1-7(2,3,4,5)6/h9-12,14-15H,5-8,13H2,1-4H3;/q+1;-1.
What are the key properties of (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate?
(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate has a molecular weight of 616.32 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate is sourced from PubChem (CID 162062630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).