CID 139733607

C54H33BF24O3S — CID 139733607

IUPAC—
SMILESCCOc1ccc(C(=O)C[S+](=O)(c2ccccc2)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.C22H21O3S/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;1-2-25-19-15-13-18(14-16-19)22(23)17-26(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1-12H;3-16H,2,17H2,1H3/q-1;+1
InChIKeyJQLJDJHRBWOSPI-UHFFFAOYSA-N
MW1228.69 g/mol
LogP16.10
Rot. Bonds11

About CID 139733607

CID 139733607 (PubChem CID 139733607) has the molecular formula C54H33BF24O3S and a molecular weight of 1228.69 g/mol.

Molecular Properties

Compound NameCID 139733607
PubChem CID139733607
Molecular FormulaC54H33BF24O3S
Molecular Weight1228.69 g/mol
Exact Mass1228.19
IUPAC Name—
SMILESCCOc1ccc(C(=O)C[S+](=O)(c2ccccc2)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.C22H21O3S/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;1-2-25-19-15-13-18(14-16-19)22(23)17-26(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1-12H;3-16H,2,17H2,1H3/q-1;+1
InChIKeyJQLJDJHRBWOSPI-UHFFFAOYSA-N
XLogP16.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.69
LogP ≤ 516.10
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 139733607?
The IUPAC name of CID 139733607 (CID 139733607) is not available.
What is the SMILES notation for CID 139733607?
The canonical SMILES for CID 139733607 is CCOc1ccc(C(=O)C[S+](=O)(c2ccccc2)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 139733607?
The InChIKey is JQLJDJHRBWOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C22H21O3S/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;1-2-25-19-15-13-18(14-16-19)22(23)17-26(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1-12H;3-16H,2,17H2,1H3/q-1;+1.
What are the key properties of CID 139733607?
CID 139733607 has a molecular weight of 1228.69 g/mol, XLogP of 16.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733607 is sourced from PubChem (CID 139733607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).