[4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate

C18H22BF4IO — CID 19880646

IUPAC[4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate
SMILESCCCC(C)COc1ccc([I+]c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C18H22IO.BF4/c1-3-7-15(2)14-20-18-12-10-17(11-13-18)19-16-8-5-4-6-9-16;2-1(3,4)5/h4-6,8-13,15H,3,7,14H2,1-2H3;/q+1;-1
InChIKeyMTWDGPBOFXXCJY-UHFFFAOYSA-N
MW468.08 g/mol
LogP2.93
Rot. Bonds7

About [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate

[4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate (PubChem CID 19880646) has the molecular formula C18H22BF4IO and a molecular weight of 468.08 g/mol. Its IUPAC name is [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate.

Molecular Properties

Compound Name[4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate
PubChem CID19880646
Molecular FormulaC18H22BF4IO
Molecular Weight468.08 g/mol
Exact Mass468.07
IUPAC Name[4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate
SMILESCCCC(C)COc1ccc([I+]c2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C18H22IO.BF4/c1-3-7-15(2)14-20-18-12-10-17(11-13-18)19-16-8-5-4-6-9-16;2-1(3,4)5/h4-6,8-13,15H,3,7,14H2,1-2H3;/q+1;-1
InChIKeyMTWDGPBOFXXCJY-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.08
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate?
The IUPAC name of [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate (CID 19880646) is [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate.
What is the SMILES notation for [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate?
The canonical SMILES for [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate is CCCC(C)COc1ccc([I+]c2ccccc2)cc1.F[B-](F)(F)F.
What is the InChIKey of [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate?
The InChIKey is MTWDGPBOFXXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IO.BF4/c1-3-7-15(2)14-20-18-12-10-17(11-13-18)19-16-8-5-4-6-9-16;2-1(3,4)5/h4-6,8-13,15H,3,7,14H2,1-2H3;/q+1;-1.
What are the key properties of [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate?
[4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate has a molecular weight of 468.08 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate is sourced from PubChem (CID 19880646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).