CID 139733556

C47H26BClF24O2S — CID 139733556

IUPAC—
SMILESC[S+](=O)(CC(=O)c1ccccc1)c1ccc(Cl)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.C15H14ClO2S/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;1-19(18,14-9-7-13(16)8-10-14)11-15(17)12-5-3-2-4-6-12/h1-12H;2-10H,11H2,1H3/q-1;+1
InChIKeyPNVDIVHADFNJAE-UHFFFAOYSA-N
MW1157.01 g/mol
LogP14.93
Rot. Bonds8

About CID 139733556

CID 139733556 (PubChem CID 139733556) has the molecular formula C47H26BClF24O2S and a molecular weight of 1157.01 g/mol.

Molecular Properties

Compound NameCID 139733556
PubChem CID139733556
Molecular FormulaC47H26BClF24O2S
Molecular Weight1157.01 g/mol
Exact Mass1156.11
IUPAC Name—
SMILESC[S+](=O)(CC(=O)c1ccccc1)c1ccc(Cl)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.C15H14ClO2S/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;1-19(18,14-9-7-13(16)8-10-14)11-15(17)12-5-3-2-4-6-12/h1-12H;2-10H,11H2,1H3/q-1;+1
InChIKeyPNVDIVHADFNJAE-UHFFFAOYSA-N
XLogP14.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.01
LogP ≤ 514.93
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 139733562
CID 139733562
CID 139732941
CID 139732941
CID 139733194
CID 139733194
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
CID 139733506
CID 139733506
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
1-phenyl-2-[4-(trichloromethyl)pyridin-1-ium-1-yl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732564
2-[4-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732010
CID 139733226
CID 139733226
1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742923
2-(4-benzoylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732529
2-(4-hydroxypyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731549

Frequently Asked Questions

What is the IUPAC name of CID 139733556?
The IUPAC name of CID 139733556 (CID 139733556) is not available.
What is the SMILES notation for CID 139733556?
The canonical SMILES for CID 139733556 is C[S+](=O)(CC(=O)c1ccccc1)c1ccc(Cl)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 139733556?
The InChIKey is PNVDIVHADFNJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H14ClO2S/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;1-19(18,14-9-7-13(16)8-10-14)11-15(17)12-5-3-2-4-6-12/h1-12H;2-10H,11H2,1H3/q-1;+1.
What are the key properties of CID 139733556?
CID 139733556 has a molecular weight of 1157.01 g/mol, XLogP of 14.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733556 is sourced from PubChem (CID 139733556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).