1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate

C82H114F6I3O10Sb — CID 175268965

IUPAC1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate
SMILESCCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.CCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.CCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.FC(F)=C(F)C(F)=C(F)F.O=[Sb]([O-])([O-])[O-]
InChIInChI=1S/3C26H38IO2.C4F6.4O.Sb/c3*1-2-3-4-5-6-7-8-9-10-14-17-25(28)22-29-26-20-18-24(19-21-26)27-23-15-12-11-13-16-23;5-1(3(7)8)2(6)4(9)10;;;;;/h3*11-13,15-16,18-21,25,28H,2-10,14,17,22H2,1H3;;;;;;/q3*+1;;;3*-1;
InChIKeyOMIKEXFJMCUXCS-UHFFFAOYSA-N
MW1876.26 g/mol
LogP10.67
Rot. Bonds49

About 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate

1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate (PubChem CID 175268965) has the molecular formula C82H114F6I3O10Sb and a molecular weight of 1876.26 g/mol. Its IUPAC name is 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate.

Molecular Properties

Compound Name1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate
PubChem CID175268965
Molecular FormulaC82H114F6I3O10Sb
Molecular Weight1876.26 g/mol
Exact Mass1874.45
IUPAC Name1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate
SMILESCCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.CCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.CCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.FC(F)=C(F)C(F)=C(F)F.O=[Sb]([O-])([O-])[O-]
InChIInChI=1S/3C26H38IO2.C4F6.4O.Sb/c3*1-2-3-4-5-6-7-8-9-10-14-17-25(28)22-29-26-20-18-24(19-21-26)27-23-15-12-11-13-16-23;5-1(3(7)8)2(6)4(9)10;;;;;/h3*11-13,15-16,18-21,25,28H,2-10,14,17,22H2,1H3;;;;;;/q3*+1;;;3*-1;
InChIKeyOMIKEXFJMCUXCS-UHFFFAOYSA-N
XLogP10.67
TPSA174.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001876.26
LogP ≤ 510.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium
CID 16689390
1-phenoxytetradecan-2-ol
CID 11609222
1-phenoxyheptan-2-ol
CID 12731443
tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate
CID 141168595
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
(2,3,4,5,6-pentafluorophenoxy)boronic acid;bis(1-(4-phenylphosphanylphenoxy)tetradecan-2-ol)
CID 172792442
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide
CID 101366737
[4-(2-methylpentoxy)phenyl]-phenyliodanium tetrafluoroborate
CID 19880646
14-phenoxytetradecane-1,13-diol
CID 123918890

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate?
The IUPAC name of 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate (CID 175268965) is 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate.
What is the SMILES notation for 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate?
The canonical SMILES for 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate is CCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.CCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.CCCCCCCCCCCCC(O)COc1ccc([I+]c2ccccc2)cc1.FC(F)=C(F)C(F)=C(F)F.O=[Sb]([O-])([O-])[O-].
What is the InChIKey of 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate?
The InChIKey is OMIKEXFJMCUXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H38IO2.C4F6.4O.Sb/c3*1-2-3-4-5-6-7-8-9-10-14-17-25(28)22-29-26-20-18-24(19-21-26)27-23-15-12-11-13-16-23;5-1(3(7)8)2(6)4(9)10;;;;;/h3*11-13,15-16,18-21,25,28H,2-10,14,17,22H2,1H3;;;;;;/q3*+1;;;3*-1;.
What are the key properties of 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate?
1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate has a molecular weight of 1876.26 g/mol, XLogP of 10.67, 49 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate is sourced from PubChem (CID 175268965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).