(2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate

C22H30BF4IO3 — CID 87144869

IUPAC(2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate
SMILESCCCCCCOc1ccc([I+]c2ccc(OCC)cc2OCC)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H30IO3.BF4/c1-4-7-8-9-16-26-19-12-10-18(11-13-19)23-21-15-14-20(24-5-2)17-22(21)25-6-3;2-1(3,4)5/h10-15,17H,4-9,16H2,1-3H3;/q+1;-1
InChIKeyBYOJNDXISPCALK-UHFFFAOYSA-N
MW556.19 g/mol
LogP3.87
Rot. Bonds12

About (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate

(2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate (PubChem CID 87144869) has the molecular formula C22H30BF4IO3 and a molecular weight of 556.19 g/mol. Its IUPAC name is (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate.

Molecular Properties

Compound Name(2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate
PubChem CID87144869
Molecular FormulaC22H30BF4IO3
Molecular Weight556.19 g/mol
Exact Mass556.13
IUPAC Name(2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate
SMILESCCCCCCOc1ccc([I+]c2ccc(OCC)cc2OCC)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H30IO3.BF4/c1-4-7-8-9-16-26-19-12-10-18(11-13-19)23-21-15-14-20(24-5-2)17-22(21)25-6-3;2-1(3,4)5/h10-15,17H,4-9,16H2,1-3H3;/q+1;-1
InChIKeyBYOJNDXISPCALK-UHFFFAOYSA-N
XLogP3.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.19
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium
CID 89019651
(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate
CID 162062630
2-ethoxy-4-pentoxyaniline
CID 63678215
2,4-diethoxy-N-(4-hexoxyphenyl)benzamide
CID 17340669
2,4-diethoxy-N-(4-heptoxyphenyl)benzamide
CID 17340675
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
1,4-dipentoxybenzene
CID 18314717
(4-pentoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 89019643
(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium
CID 87172585
potassium trifluoro-(4-hexoxyphenyl)boranuide
CID 63677675

Frequently Asked Questions

What is the IUPAC name of (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate?
The IUPAC name of (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate (CID 87144869) is (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate.
What is the SMILES notation for (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate?
The canonical SMILES for (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate is CCCCCCOc1ccc([I+]c2ccc(OCC)cc2OCC)cc1.F[B-](F)(F)F.
What is the InChIKey of (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate?
The InChIKey is BYOJNDXISPCALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30IO3.BF4/c1-4-7-8-9-16-26-19-12-10-18(11-13-19)23-21-15-14-20(24-5-2)17-22(21)25-6-3;2-1(3,4)5/h10-15,17H,4-9,16H2,1-3H3;/q+1;-1.
What are the key properties of (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate?
(2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate has a molecular weight of 556.19 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diethoxyphenyl)-(4-hexoxyphenyl)iodanium tetrafluoroborate is sourced from PubChem (CID 87144869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).