tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide

C40H44BF8S4- — CID 59545105

IUPACtetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide
SMILESCCCCSc1c(F)cc([B-](c2cc(F)c(SCCCC)c(F)c2)(c2cc(F)c(SCCCC)c(F)c2)c2cc(F)c(SCCCC)c(F)c2)cc1F
InChIInChI=1S/C40H44BF8S4/c1-5-9-13-50-37-29(42)17-25(18-30(37)43)41(26-19-31(44)38(32(45)20-26)51-14-10-6-2,27-21-33(46)39(34(47)22-27)52-15-11-7-3)28-23-35(48)40(36(49)24-28)53-16-12-8-4/h17-24H,5-16H2,1-4H3/q-1
InChIKeyFHFIVGDKRXNRPJ-UHFFFAOYSA-N
MW815.86 g/mol
LogP11.75
Rot. Bonds20

About tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide

tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide (PubChem CID 59545105) has the molecular formula C40H44BF8S4- and a molecular weight of 815.86 g/mol. Its IUPAC name is tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide.

Molecular Properties

Compound Nametetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide
PubChem CID59545105
Molecular FormulaC40H44BF8S4-
Molecular Weight815.86 g/mol
Exact Mass815.23
IUPAC Nametetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide
SMILESCCCCSc1c(F)cc([B-](c2cc(F)c(SCCCC)c(F)c2)(c2cc(F)c(SCCCC)c(F)c2)c2cc(F)c(SCCCC)c(F)c2)cc1F
InChIInChI=1S/C40H44BF8S4/c1-5-9-13-50-37-29(42)17-25(18-30(37)43)41(26-19-31(44)38(32(45)20-26)51-14-10-6-2,27-21-33(46)39(34(47)22-27)52-15-11-7-3)28-23-35(48)40(36(49)24-28)53-16-12-8-4/h17-24H,5-16H2,1-4H3/q-1
InChIKeyFHFIVGDKRXNRPJ-UHFFFAOYSA-N
XLogP11.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.86
LogP ≤ 511.75
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

2-butylsulfanyl-1,3,5-trifluorobenzene
CID 142501810
3,5-difluoro-4-pentylsulfanylbenzonitrile
CID 107749305
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
(3,5-difluoro-4-propylsulfanylphenyl)methanol
CID 63814984
3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline
CID 81113080
4-[2-(diethylamino)ethylsulfanyl]-3,5-difluoroaniline
CID 61360208
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine
CID 19433014
3-fluoro-4-pentylsulfanylaniline
CID 43303727
[4-[2-(4-butylsulfanylphenyl)ethynyl]-2,6-difluorophenyl] thiocyanate;ethane
CID 145339495
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792
3,5-difluoro-4-(2-propylsulfonylethylsulfanyl)aniline
CID 106728925

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide?
The IUPAC name of tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide (CID 59545105) is tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide.
What is the SMILES notation for tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide?
The canonical SMILES for tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide is CCCCSc1c(F)cc([B-](c2cc(F)c(SCCCC)c(F)c2)(c2cc(F)c(SCCCC)c(F)c2)c2cc(F)c(SCCCC)c(F)c2)cc1F.
What is the InChIKey of tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide?
The InChIKey is FHFIVGDKRXNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44BF8S4/c1-5-9-13-50-37-29(42)17-25(18-30(37)43)41(26-19-31(44)38(32(45)20-26)51-14-10-6-2,27-21-33(46)39(34(47)22-27)52-15-11-7-3)28-23-35(48)40(36(49)24-28)53-16-12-8-4/h17-24H,5-16H2,1-4H3/q-1.
What are the key properties of tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide?
tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide has a molecular weight of 815.86 g/mol, XLogP of 11.75, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide is sourced from PubChem (CID 59545105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).