CID 139733365

C47H33BF12O2S — CID 139733365

IUPAC—
SMILESFC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.O=[S+](Cc1ccc(O)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H16BF12.C19H16O2S/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;20-17-13-11-16(12-14-17)15-22(21,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H;1-14H,15H2/q-1;/p+1
InChIKeyFWSLGIGRFQRPBV-UHFFFAOYSA-O
MW900.63 g/mol
LogP11.65
Rot. Bonds8

About CID 139733365

CID 139733365 (PubChem CID 139733365) has the molecular formula C47H33BF12O2S and a molecular weight of 900.63 g/mol.

Molecular Properties

Compound NameCID 139733365
PubChem CID139733365
Molecular FormulaC47H33BF12O2S
Molecular Weight900.63 g/mol
Exact Mass900.21
IUPAC Name—
SMILESFC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.O=[S+](Cc1ccc(O)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H16BF12.C19H16O2S/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;20-17-13-11-16(12-14-17)15-22(21,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H;1-14H,15H2/q-1;/p+1
InChIKeyFWSLGIGRFQRPBV-UHFFFAOYSA-O
XLogP11.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.63
LogP ≤ 511.65
H-Bond Donors ≤ 51
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

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Frequently Asked Questions

What is the IUPAC name of CID 139733365?
The IUPAC name of CID 139733365 (CID 139733365) is not available.
What is the SMILES notation for CID 139733365?
The canonical SMILES for CID 139733365 is FC(F)(F)c1ccc([B-](c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.O=[S+](Cc1ccc(O)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 139733365?
The InChIKey is FWSLGIGRFQRPBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H16BF12.C19H16O2S/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;20-17-13-11-16(12-14-17)15-22(21,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-16H;1-14H,15H2/q-1;/p+1.
What are the key properties of CID 139733365?
CID 139733365 has a molecular weight of 900.63 g/mol, XLogP of 11.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733365 is sourced from PubChem (CID 139733365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).