CID 139748209

C40H22BBrF24O2S — CID 139748209

IUPAC—
SMILESC[S+](C)(=O)Oc1ccc(Br)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.C8H10BrO2S/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;1-12(2,10)11-8-5-3-7(9)4-6-8/h1-12H;3-6H,1-2H3/q-1;+1
InChIKeyLNKUINQPRSNVJJ-UHFFFAOYSA-N
MW1113.35 g/mol
LogP13.72
Rot. Bonds6

About CID 139748209

CID 139748209 (PubChem CID 139748209) has the molecular formula C40H22BBrF24O2S and a molecular weight of 1113.35 g/mol.

Molecular Properties

Compound NameCID 139748209
PubChem CID139748209
Molecular FormulaC40H22BBrF24O2S
Molecular Weight1113.35 g/mol
Exact Mass1112.02
IUPAC Name—
SMILESC[S+](C)(=O)Oc1ccc(Br)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.C8H10BrO2S/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;1-12(2,10)11-8-5-3-7(9)4-6-8/h1-12H;3-6H,1-2H3/q-1;+1
InChIKeyLNKUINQPRSNVJJ-UHFFFAOYSA-N
XLogP13.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.35
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

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silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
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CID 139732901
CID 139732901
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
CID 139733053
CID 139733053
CID 139733194
CID 139733194
bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
1-methoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732149
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
sodium tetrakis[3-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-5-(trifluoromethyl)phenyl]boranuide
CID 23686146
2-benzyl-1-(4-bromophenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739539
1-benzyl-4-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731637

Frequently Asked Questions

What is the IUPAC name of CID 139748209?
The IUPAC name of CID 139748209 (CID 139748209) is not available.
What is the SMILES notation for CID 139748209?
The canonical SMILES for CID 139748209 is C[S+](C)(=O)Oc1ccc(Br)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 CID 139748209?
The InChIKey is LNKUINQPRSNVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C8H10BrO2S/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;1-12(2,10)11-8-5-3-7(9)4-6-8/h1-12H;3-6H,1-2H3/q-1;+1.
What are the key properties of CID 139748209?
CID 139748209 has a molecular weight of 1113.35 g/mol, XLogP of 13.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139748209 is sourced from PubChem (CID 139748209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).