(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate

C30H46F6IOP — CID 22342087

IUPAC(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc([I+]c2ccccc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H46IO.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-30-25-23-29(24-26-30)31-28-21-18-17-19-22-28;1-7(2,3,4,5)6/h17-19,21-26H,2-16,20,27H2,1H3;/q+1;-1
InChIKeyPPXXWCGUYAILDU-UHFFFAOYSA-N
MW694.56 g/mol
LogP9.84
Rot. Bonds20

About (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate

(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate (PubChem CID 22342087) has the molecular formula C30H46F6IOP and a molecular weight of 694.56 g/mol. Its IUPAC name is (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate.

Molecular Properties

Compound Name(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
PubChem CID22342087
Molecular FormulaC30H46F6IOP
Molecular Weight694.56 g/mol
Exact Mass694.22
IUPAC Name(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc([I+]c2ccccc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C30H46IO.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-30-25-23-29(24-26-30)31-28-21-18-17-19-22-28;1-7(2,3,4,5)6/h17-19,21-26H,2-16,20,27H2,1H3;/q+1;-1
InChIKeyPPXXWCGUYAILDU-UHFFFAOYSA-N
XLogP9.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.56
LogP ≤ 59.84
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-octylperoxyphenyl)-phenyliodanium
CID 20722055
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
pentoxybenzene;undecane
CID 174778179
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate
CID 162062630
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-(4-bromobutoxy)phenyl]-phenyliodanium
CID 150846349
[4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate
CID 139838121
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
(4-decoxyphenyl)-phenylphosphane
CID 151554619
(4-octoxyphenyl)-phenylphosphane
CID 157378460

Frequently Asked Questions

What is the IUPAC name of (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate?
The IUPAC name of (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate (CID 22342087) is (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate.
What is the SMILES notation for (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate?
The canonical SMILES for (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate is CCCCCCCCCCCCCCCCCCOc1ccc([I+]c2ccccc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate?
The InChIKey is PPXXWCGUYAILDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46IO.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-30-25-23-29(24-26-30)31-28-21-18-17-19-22-28;1-7(2,3,4,5)6/h17-19,21-26H,2-16,20,27H2,1H3;/q+1;-1.
What are the key properties of (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate?
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate has a molecular weight of 694.56 g/mol, XLogP of 9.84, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate is sourced from PubChem (CID 22342087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).