5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one

C15H7Br2O2PS2 — CID 130429318

IUPAC5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one
SMILESO=C1c2sc(Br)cc2P(=O)(c2ccccc2)c2cc(Br)sc21
InChIInChI=1S/C15H7Br2O2PS2/c16-11-6-9-14(21-11)13(18)15-10(7-12(17)22-15)20(9,19)8-4-2-1-3-5-8/h1-7H
InChIKeyBXFCWTGYXDNKJP-UHFFFAOYSA-N
MW474.14 g/mol
LogP4.52
Rot. Bonds1

About 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one

5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one (PubChem CID 130429318) has the molecular formula C15H7Br2O2PS2 and a molecular weight of 474.14 g/mol. Its IUPAC name is 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one.

Molecular Properties

Compound Name5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one
PubChem CID130429318
Molecular FormulaC15H7Br2O2PS2
Molecular Weight474.14 g/mol
Exact Mass471.80
IUPAC Name5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one
SMILESO=C1c2sc(Br)cc2P(=O)(c2ccccc2)c2cc(Br)sc21
InChIInChI=1S/C15H7Br2O2PS2/c16-11-6-9-14(21-11)13(18)15-10(7-12(17)22-15)20(9,19)8-4-2-1-3-5-8/h1-7H
InChIKeyBXFCWTGYXDNKJP-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.14
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one?
The IUPAC name of 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one (CID 130429318) is 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one.
What is the SMILES notation for 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one?
The canonical SMILES for 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one is O=C1c2sc(Br)cc2P(=O)(c2ccccc2)c2cc(Br)sc21.
What is the InChIKey of 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one?
The InChIKey is BXFCWTGYXDNKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2O2PS2/c16-11-6-9-14(21-11)13(18)15-10(7-12(17)22-15)20(9,19)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one?
5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one has a molecular weight of 474.14 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dibromo-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-one is sourced from PubChem (CID 130429318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).