tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate

C60H78I3O7P — CID 141042068

IUPACtris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate
SMILESCCCCCCCCOc1ccc(I(OP(=O)(OI(c2ccccc2)c2ccc(OCCCCCCCC)cc2)OI(c2ccccc2)c2ccc(OCCCCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C60H78I3O7P/c1-4-7-10-13-16-28-49-65-58-43-37-55(38-44-58)61(52-31-22-19-23-32-52)68-71(64,69-62(53-33-24-20-25-34-53)56-39-45-59(46-40-56)66-50-29-17-14-11-8-5-2)70-63(54-35-26-21-27-36-54)57-41-47-60(48-42-57)67-51-30-18-15-12-9-6-3/h19-27,31-48H,4-18,28-30,49-51H2,1-3H3
InChIKeyPSBMAIGJWLXPGZ-UHFFFAOYSA-N
MW1322.96 g/mol
LogP19.85
Rot. Bonds36

About tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate

tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate (PubChem CID 141042068) has the molecular formula C60H78I3O7P and a molecular weight of 1322.96 g/mol. Its IUPAC name is tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate.

Molecular Properties

Compound Nametris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate
PubChem CID141042068
Molecular FormulaC60H78I3O7P
Molecular Weight1322.96 g/mol
Exact Mass1322.26
IUPAC Nametris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate
SMILESCCCCCCCCOc1ccc(I(OP(=O)(OI(c2ccccc2)c2ccc(OCCCCCCCC)cc2)OI(c2ccccc2)c2ccc(OCCCCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C60H78I3O7P/c1-4-7-10-13-16-28-49-65-58-43-37-55(38-44-58)61(52-31-22-19-23-32-52)68-71(64,69-62(53-33-24-20-25-34-53)56-39-45-59(46-40-56)66-50-29-17-14-11-8-5-2)70-63(54-35-26-21-27-36-54)57-41-47-60(48-42-57)67-51-30-18-15-12-9-6-3/h19-27,31-48H,4-18,28-30,49-51H2,1-3H3
InChIKeyPSBMAIGJWLXPGZ-UHFFFAOYSA-N
XLogP19.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.96
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[amino(phenoxy)phosphoryl]oxy-4-hexoxybenzene
CID 67856737
pentoxybenzene;undecane
CID 174778179
heptyl pentyl phenyl phosphate
CID 21454681
hexyl diphenyl phosphate
CID 13389453
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
1,4-dipentoxybenzene
CID 18314717
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981

Frequently Asked Questions

What is the IUPAC name of tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate?
The IUPAC name of tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate (CID 141042068) is tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate.
What is the SMILES notation for tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate?
The canonical SMILES for tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate is CCCCCCCCOc1ccc(I(OP(=O)(OI(c2ccccc2)c2ccc(OCCCCCCCC)cc2)OI(c2ccccc2)c2ccc(OCCCCCCCC)cc2)c2ccccc2)cc1.
What is the InChIKey of tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate?
The InChIKey is PSBMAIGJWLXPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78I3O7P/c1-4-7-10-13-16-28-49-65-58-43-37-55(38-44-58)61(52-31-22-19-23-32-52)68-71(64,69-62(53-33-24-20-25-34-53)56-39-45-59(46-40-56)66-50-29-17-14-11-8-5-2)70-63(54-35-26-21-27-36-54)57-41-47-60(48-42-57)67-51-30-18-15-12-9-6-3/h19-27,31-48H,4-18,28-30,49-51H2,1-3H3.
What are the key properties of tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate?
tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate has a molecular weight of 1322.96 g/mol, XLogP of 19.85, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(4-octoxyphenyl)-phenyl-λ3-iodanyl] phosphate is sourced from PubChem (CID 141042068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).