CID 139733122

C49H31BF24O3S — CID 139733122

IUPAC—
SMILESCCOc1ccc(C(=O)C[S+](C)(=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.C17H19O3S/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;1-3-20-15-11-9-14(10-12-15)17(18)13-21(2,19)16-7-5-4-6-8-16/h1-12H;4-12H,3,13H2,1-2H3/q-1;+1
InChIKeyWJCOWJVJVKFSHN-UHFFFAOYSA-N
MW1166.61 g/mol
LogP14.67
Rot. Bonds10

About CID 139733122

CID 139733122 (PubChem CID 139733122) has the molecular formula C49H31BF24O3S and a molecular weight of 1166.61 g/mol.

Molecular Properties

Compound NameCID 139733122
PubChem CID139733122
Molecular FormulaC49H31BF24O3S
Molecular Weight1166.61 g/mol
Exact Mass1166.17
IUPAC Name—
SMILESCCOc1ccc(C(=O)C[S+](C)(=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.C17H19O3S/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;1-3-20-15-11-9-14(10-12-15)17(18)13-21(2,19)16-7-5-4-6-8-16/h1-12H;4-12H,3,13H2,1-2H3/q-1;+1
InChIKeyWJCOWJVJVKFSHN-UHFFFAOYSA-N
XLogP14.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.61
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 CID 139733122?
The IUPAC name of CID 139733122 (CID 139733122) is not available.
What is the SMILES notation for CID 139733122?
The canonical SMILES for CID 139733122 is CCOc1ccc(C(=O)C[S+](C)(=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 139733122?
The InChIKey is WJCOWJVJVKFSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H19O3S/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;1-3-20-15-11-9-14(10-12-15)17(18)13-21(2,19)16-7-5-4-6-8-16/h1-12H;4-12H,3,13H2,1-2H3/q-1;+1.
What are the key properties of CID 139733122?
CID 139733122 has a molecular weight of 1166.61 g/mol, XLogP of 14.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733122 is sourced from PubChem (CID 139733122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).