hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate

C270H351F6O4S9Sb — CID 139924146

IUPAChexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate
SMILESCCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(O[Sb](=O)(OS(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)OS(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/6C30H39FS.3C30H40OS.O.Sb/c9*1-4-7-10-25-13-19-28(20-14-25)32(31,29-21-15-26(16-22-29)11-8-5-2)30-23-17-27(18-24-30)12-9-6-3;;/h6*13-24H,4-12H2,1-3H3;3*13-24,31H,4-12H2,1-3H3;;/q;;;;;;;;;;+3/p-3
InChIKeyMBVPLNREJWYHJU-UHFFFAOYSA-K
MW4185.12 g/mol
LogP86.96
Rot. Bonds114

About hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate

hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate (PubChem CID 139924146) has the molecular formula C270H351F6O4S9Sb and a molecular weight of 4185.12 g/mol. Its IUPAC name is hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate.

Molecular Properties

Compound Namehexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate
PubChem CID139924146
Molecular FormulaC270H351F6O4S9Sb
Molecular Weight4185.12 g/mol
Exact Mass4180.37
IUPAC Namehexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate
SMILESCCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(O[Sb](=O)(OS(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)OS(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/6C30H39FS.3C30H40OS.O.Sb/c9*1-4-7-10-25-13-19-28(20-14-25)32(31,29-21-15-26(16-22-29)11-8-5-2)30-23-17-27(18-24-30)12-9-6-3;;/h6*13-24H,4-12H2,1-3H3;3*13-24,31H,4-12H2,1-3H3;;/q;;;;;;;;;;+3/p-3
InChIKeyMBVPLNREJWYHJU-UHFFFAOYSA-K
XLogP86.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds114
Heavy Atoms290
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004185.12
LogP ≤ 586.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate
CID 139924171
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
CID 87459919
N,4-dibutyl-N-methylbenzenesulfonamide
CID 3736049
4-butylbenzenesulfonohydrazide
CID 17255521
(4-butylphenyl) sulfate
CID 59815367
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-nonylbenzene
CID 59545302
potassium 4-pentylbenzenesulfonate
CID 23687480
4-icosylbenzenesulfonate
CID 59513322
4-nonylbenzenesulfonate
CID 15764481
1-butyl-4-[(4-butylphenyl)methoxymethyl]benzene
CID 21471119

Frequently Asked Questions

What is the IUPAC name of hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate?
The IUPAC name of hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate (CID 139924146) is hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate.
What is the SMILES notation for hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate?
The canonical SMILES for hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate is CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(F)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.CCCCc1ccc(S(O[Sb](=O)(OS(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)OS(c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate?
The InChIKey is MBVPLNREJWYHJU-UHFFFAOYSA-K. The full InChI is InChI=1S/6C30H39FS.3C30H40OS.O.Sb/c9*1-4-7-10-25-13-19-28(20-14-25)32(31,29-21-15-26(16-22-29)11-8-5-2)30-23-17-27(18-24-30)12-9-6-3;;/h6*13-24H,4-12H2,1-3H3;3*13-24,31H,4-12H2,1-3H3;;/q;;;;;;;;;;+3/p-3.
What are the key properties of hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate?
hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate has a molecular weight of 4185.12 g/mol, XLogP of 86.96, 114 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate is sourced from PubChem (CID 139924146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).