tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium

C62H51BF24S — CID 139960063

IUPACtetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.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
InChIInChI=1S/C32H12BF24.C30H39S/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;1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h1-12H;10-21H,1-9H3/q-1;+1
InChIKeyFSGUECMPXINMID-UHFFFAOYSA-N
MW1294.92 g/mol
LogP19.89
Rot. Bonds7

About tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium (PubChem CID 139960063) has the molecular formula C62H51BF24S and a molecular weight of 1294.92 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
PubChem CID139960063
Molecular FormulaC62H51BF24S
Molecular Weight1294.92 g/mol
Exact Mass1294.34
IUPAC Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.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
InChIInChI=1S/C32H12BF24.C30H39S/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;1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h1-12H;10-21H,1-9H3/q-1;+1
InChIKeyFSGUECMPXINMID-UHFFFAOYSA-N
XLogP19.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.92
LogP ≤ 519.89
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;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium (CID 139960063) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.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.
What is the InChIKey of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is FSGUECMPXINMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C30H39S/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;1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h1-12H;10-21H,1-9H3/q-1;+1.
What are the key properties of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium?
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 1294.92 g/mol, XLogP of 19.89, 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;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 139960063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).