tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium

C50H27BF24S — CID 87498382

IUPACtetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C18H15S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-12H;1-15H/q-1;+1
InChIKeySKQLMQRTANBZQK-UHFFFAOYSA-N
MW1126.60 g/mol
LogP16.00
Rot. Bonds7

About tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium (PubChem CID 87498382) has the molecular formula C50H27BF24S and a molecular weight of 1126.60 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium.

Molecular Properties

Compound Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
PubChem CID87498382
Molecular FormulaC50H27BF24S
Molecular Weight1126.60 g/mol
Exact Mass1126.15
IUPAC Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C18H15S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-12H;1-15H/q-1;+1
InChIKeySKQLMQRTANBZQK-UHFFFAOYSA-N
XLogP16.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.60
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium?
The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium (CID 87498382) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium.
What is the SMILES notation for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium?
The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium?
The InChIKey is SKQLMQRTANBZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C18H15S/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-12H;1-15H/q-1;+1.
What are the key properties of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium?
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium has a molecular weight of 1126.60 g/mol, XLogP of 16.00, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium is sourced from PubChem (CID 87498382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).