tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate

C78H114I3O10Sb — CID 141168595

IUPACtris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate
SMILESCCCCCCCCCCCCC(O)COc1ccc(I(O[Sb](=O)(OI(c2ccccc2)c2ccc(OCC(O)CCCCCCCCCCCC)cc2)OI(c2ccccc2)c2ccc(OCC(O)CCCCCCCCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/3C26H38IO3.O.Sb/c3*1-2-3-4-5-6-7-8-9-10-14-17-25(28)22-30-26-20-18-24(19-21-26)27(29)23-15-12-11-13-16-23;;/h3*11-13,15-16,18-21,25,28H,2-10,14,17,22H2,1H3;;/q3*-1;;+3
InChIKeyZDKIRSLJNPSKLP-UHFFFAOYSA-N
MW1714.23 g/mol
LogP22.54
Rot. Bonds54

About tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate

tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate (PubChem CID 141168595) has the molecular formula C78H114I3O10Sb and a molecular weight of 1714.23 g/mol. Its IUPAC name is tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate.

Molecular Properties

Compound Nametris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate
PubChem CID141168595
Molecular FormulaC78H114I3O10Sb
Molecular Weight1714.23 g/mol
Exact Mass1712.46
IUPAC Nametris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate
SMILESCCCCCCCCCCCCC(O)COc1ccc(I(O[Sb](=O)(OI(c2ccccc2)c2ccc(OCC(O)CCCCCCCCCCCC)cc2)OI(c2ccccc2)c2ccc(OCC(O)CCCCCCCCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/3C26H38IO3.O.Sb/c3*1-2-3-4-5-6-7-8-9-10-14-17-25(28)22-30-26-20-18-24(19-21-26)27(29)23-15-12-11-13-16-23;;/h3*11-13,15-16,18-21,25,28H,2-10,14,17,22H2,1H3;;/q3*-1;;+3
InChIKeyZDKIRSLJNPSKLP-UHFFFAOYSA-N
XLogP22.54
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001714.23
LogP ≤ 522.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

1-phenoxytetradecan-2-ol
CID 11609222
1-phenoxyheptan-2-ol
CID 12731443
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate
CID 175268965
[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium
CID 16689390
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide
CID 101366737
14-phenoxytetradecane-1,13-diol
CID 123918890
N-methyl-1-phenoxynonan-2-amine
CID 63416660
N-ethyl-1-phenoxydecan-2-amine
CID 63416219
N-ethyl-1-phenoxyhexadecan-2-amine
CID 24936576
4-(2-hydroxyhexoxy)benzaldehyde
CID 87847240

Frequently Asked Questions

What is the IUPAC name of tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate?
The IUPAC name of tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate (CID 141168595) is tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate.
What is the SMILES notation for tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate?
The canonical SMILES for tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate is CCCCCCCCCCCCC(O)COc1ccc(I(O[Sb](=O)(OI(c2ccccc2)c2ccc(OCC(O)CCCCCCCCCCCC)cc2)OI(c2ccccc2)c2ccc(OCC(O)CCCCCCCCCCCC)cc2)c2ccccc2)cc1.
What is the InChIKey of tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate?
The InChIKey is ZDKIRSLJNPSKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H38IO3.O.Sb/c3*1-2-3-4-5-6-7-8-9-10-14-17-25(28)22-30-26-20-18-24(19-21-26)27(29)23-15-12-11-13-16-23;;/h3*11-13,15-16,18-21,25,28H,2-10,14,17,22H2,1H3;;/q3*-1;;+3.
What are the key properties of tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate?
tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate has a molecular weight of 1714.23 g/mol, XLogP of 22.54, 54 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate is sourced from PubChem (CID 141168595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).