CID 139733198

C50H35BF12O4S — CID 139733198

IUPAC—
SMILESCC(=O)Oc1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H16BF12.C22H19O4S/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;1-17(23)26-19-14-12-18(13-15-19)22(24)16-27(25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h1-16H;2-15H,16H2,1H3/q-1;+1
InChIKeyVSWSQUSQSYTIIE-UHFFFAOYSA-N
MW970.68 g/mol
LogP11.55
Rot. Bonds10

About CID 139733198

CID 139733198 (PubChem CID 139733198) has the molecular formula C50H35BF12O4S and a molecular weight of 970.68 g/mol.

Molecular Properties

Compound NameCID 139733198
PubChem CID139733198
Molecular FormulaC50H35BF12O4S
Molecular Weight970.68 g/mol
Exact Mass970.22
IUPAC Name—
SMILESCC(=O)Oc1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H16BF12.C22H19O4S/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;1-17(23)26-19-14-12-18(13-15-19)22(24)16-27(25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h1-16H;2-15H,16H2,1H3/q-1;+1
InChIKeyVSWSQUSQSYTIIE-UHFFFAOYSA-N
XLogP11.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.68
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139733198?
The IUPAC name of CID 139733198 (CID 139733198) is not available.
What is the SMILES notation for CID 139733198?
The canonical SMILES for CID 139733198 is CC(=O)Oc1ccc(C(=O)C[S+](=O)(c2ccccc2)c2ccccc2)cc1.FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of CID 139733198?
The InChIKey is VSWSQUSQSYTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BF12.C22H19O4S/c30-25(31,32)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(33,34)35,23-13-5-19(6-14-23)27(36,37)38)24-15-7-20(8-16-24)28(39,40)41;1-17(23)26-19-14-12-18(13-15-19)22(24)16-27(25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h1-16H;2-15H,16H2,1H3/q-1;+1.
What are the key properties of CID 139733198?
CID 139733198 has a molecular weight of 970.68 g/mol, XLogP of 11.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733198 is sourced from PubChem (CID 139733198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).