CID 139732752

C45H33BF12O4S — CID 139732752

IUPAC—
SMILESCC(=O)Oc1ccc([S+](C)(=O)CC(=O)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.C17H17O4S/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;1-13(18)21-15-8-10-16(11-9-15)22(2,20)12-17(19)14-6-4-3-5-7-14/h1-16H;3-11H,12H2,1-2H3/q-1;+1
InChIKeyYMUIGCDHVXJSBX-UHFFFAOYSA-N
MW908.61 g/mol
LogP10.12
Rot. Bonds9

About CID 139732752

CID 139732752 (PubChem CID 139732752) has the molecular formula C45H33BF12O4S and a molecular weight of 908.61 g/mol.

Molecular Properties

Compound NameCID 139732752
PubChem CID139732752
Molecular FormulaC45H33BF12O4S
Molecular Weight908.61 g/mol
Exact Mass908.20
IUPAC Name—
SMILESCC(=O)Oc1ccc([S+](C)(=O)CC(=O)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.C17H17O4S/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;1-13(18)21-15-8-10-16(11-9-15)22(2,20)12-17(19)14-6-4-3-5-7-14/h1-16H;3-11H,12H2,1-2H3/q-1;+1
InChIKeyYMUIGCDHVXJSBX-UHFFFAOYSA-N
XLogP10.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.61
LogP ≤ 510.12
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 139732752?
The IUPAC name of CID 139732752 (CID 139732752) is not available.
What is the SMILES notation for CID 139732752?
The canonical SMILES for CID 139732752 is CC(=O)Oc1ccc([S+](C)(=O)CC(=O)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 139732752?
The InChIKey is YMUIGCDHVXJSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BF12.C17H17O4S/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;1-13(18)21-15-8-10-16(11-9-15)22(2,20)12-17(19)14-6-4-3-5-7-14/h1-16H;3-11H,12H2,1-2H3/q-1;+1.
What are the key properties of CID 139732752?
CID 139732752 has a molecular weight of 908.61 g/mol, XLogP of 10.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139732752 is sourced from PubChem (CID 139732752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).