tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate

C78H93O4S3Sb — CID 139924171

IUPACtris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate
SMILESCCCCCCc1ccc(S(O[Sb](=O)(OS(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)OS(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/3C26H32OS.O.Sb/c3*1-4-5-6-7-8-23-13-19-26(20-14-23)28(27,24-15-9-21(2)10-16-24)25-17-11-22(3)12-18-25;;/h3*9-20,27H,4-8H2,1-3H3;;/q;;;;+3/p-3
InChIKeySKDVCJKVLQWBFF-UHFFFAOYSA-K
MW1312.56 g/mol
LogP23.81
Rot. Bonds30

About tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate

tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate (PubChem CID 139924171) has the molecular formula C78H93O4S3Sb and a molecular weight of 1312.56 g/mol. Its IUPAC name is tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate.

Molecular Properties

Compound Nametris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate
PubChem CID139924171
Molecular FormulaC78H93O4S3Sb
Molecular Weight1312.56 g/mol
Exact Mass1310.53
IUPAC Nametris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate
SMILESCCCCCCc1ccc(S(O[Sb](=O)(OS(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)OS(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/3C26H32OS.O.Sb/c3*1-4-5-6-7-8-23-13-19-26(20-14-23)28(27,24-15-9-21(2)10-16-24)25-17-11-22(3)12-18-25;;/h3*9-20,27H,4-8H2,1-3H3;;/q;;;;+3/p-3
InChIKeySKDVCJKVLQWBFF-UHFFFAOYSA-K
XLogP23.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.56
LogP ≤ 523.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexakis(tris(4-butylphenyl)-fluoro-λ4-sulfane);tris[tris(4-butylphenyl)-λ4-sulfanyl] stiborate
CID 139924146
1-methyl-4-octylbenzene
CID 11052746
4-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1-hexyl-4-methylbenzene;toluene
CID 173071388
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
4-nonylbenzenesulfonate
CID 15764481
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
4-icosylbenzenesulfonate
CID 59513322

Frequently Asked Questions

What is the IUPAC name of tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate?
The IUPAC name of tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate (CID 139924171) is tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate.
What is the SMILES notation for tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate?
The canonical SMILES for tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate is CCCCCCc1ccc(S(O[Sb](=O)(OS(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)OS(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(CCCCCC)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate?
The InChIKey is SKDVCJKVLQWBFF-UHFFFAOYSA-K. The full InChI is InChI=1S/3C26H32OS.O.Sb/c3*1-4-5-6-7-8-23-13-19-26(20-14-23)28(27,24-15-9-21(2)10-16-24)25-17-11-22(3)12-18-25;;/h3*9-20,27H,4-8H2,1-3H3;;/q;;;;+3/p-3.
What are the key properties of tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate?
tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate has a molecular weight of 1312.56 g/mol, XLogP of 23.81, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(4-hexylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] stiborate is sourced from PubChem (CID 139924171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).