CID 139733562

C48H29BF24O2S — CID 139733562

IUPAC—
SMILESCc1ccc([S+](C)(=O)CC(=O)c2ccccc2)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.C16H17O2S/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;1-13-8-10-15(11-9-13)19(2,18)12-16(17)14-6-4-3-5-7-14/h1-12H;3-11H,12H2,1-2H3/q-1;+1
InChIKeyWEPMNKIINNKTCK-UHFFFAOYSA-N
MW1136.59 g/mol
LogP14.58
Rot. Bonds8

About CID 139733562

CID 139733562 (PubChem CID 139733562) has the molecular formula C48H29BF24O2S and a molecular weight of 1136.59 g/mol.

Molecular Properties

Compound NameCID 139733562
PubChem CID139733562
Molecular FormulaC48H29BF24O2S
Molecular Weight1136.59 g/mol
Exact Mass1136.16
IUPAC Name—
SMILESCc1ccc([S+](C)(=O)CC(=O)c2ccccc2)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.C16H17O2S/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;1-13-8-10-15(11-9-13)19(2,18)12-16(17)14-6-4-3-5-7-14/h1-12H;3-11H,12H2,1-2H3/q-1;+1
InChIKeyWEPMNKIINNKTCK-UHFFFAOYSA-N
XLogP14.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.59
LogP ≤ 514.58
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

CID 139733556
CID 139733556
CID 139732941
CID 139732941
CID 139733194
CID 139733194
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
2-[4-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732010
CID 139733226
CID 139733226
CID 139733506
CID 139733506
carboxymethyl-(3-methylphenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727820
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
2-(4-hydroxypyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731549
2-(4-benzoylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732529
2-[2-[(4-methylphenyl)methyl]quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742048

Frequently Asked Questions

What is the IUPAC name of CID 139733562?
The IUPAC name of CID 139733562 (CID 139733562) is not available.
What is the SMILES notation for CID 139733562?
The canonical SMILES for CID 139733562 is Cc1ccc([S+](C)(=O)CC(=O)c2ccccc2)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 139733562?
The InChIKey is WEPMNKIINNKTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H17O2S/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;1-13-8-10-15(11-9-13)19(2,18)12-16(17)14-6-4-3-5-7-14/h1-12H;3-11H,12H2,1-2H3/q-1;+1.
What are the key properties of CID 139733562?
CID 139733562 has a molecular weight of 1136.59 g/mol, XLogP of 14.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733562 is sourced from PubChem (CID 139733562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).