CID 157408775

C31H30BBrO6S2U — CID 157408775

IUPAC—
SMILESC.CC(C)S.CC(C)Sc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.[2H][B].[U]
InChIInChI=1S/C15H12O3S.C12H5BrO3.C3H8S.CH4.BH.U/c1-8(2)19-12-7-6-11-13-9(12)4-3-5-10(13)14(16)18-15(11)17;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-3(2)4;;;/h3-8H,1-2H3;1-5H;3-4H,1-2H3;1H4;1H;/i;;;;1D;
InChIKeyZVEFGEZWWLLMIO-YGJXFZMTSA-N
MW892.46 g/mol
LogP7.88
Rot. Bonds2

About CID 157408775

CID 157408775 (PubChem CID 157408775) has the molecular formula C31H30BBrO6S2U and a molecular weight of 892.46 g/mol.

Molecular Properties

Compound NameCID 157408775
PubChem CID157408775
Molecular FormulaC31H30BBrO6S2U
Molecular Weight892.46 g/mol
Exact Mass891.13
IUPAC Name—
SMILESC.CC(C)S.CC(C)Sc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.[2H][B].[U]
InChIInChI=1S/C15H12O3S.C12H5BrO3.C3H8S.CH4.BH.U/c1-8(2)19-12-7-6-11-13-9(12)4-3-5-10(13)14(16)18-15(11)17;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-3(2)4;;;/h3-8H,1-2H3;1-5H;3-4H,1-2H3;1H4;1H;/i;;;;1D;
InChIKeyZVEFGEZWWLLMIO-YGJXFZMTSA-N
XLogP7.88
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.46
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157408775?
The IUPAC name of CID 157408775 (CID 157408775) is not available.
What is the SMILES notation for CID 157408775?
The canonical SMILES for CID 157408775 is C.CC(C)S.CC(C)Sc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.[2H][B].[U].
What is the InChIKey of CID 157408775?
The InChIKey is ZVEFGEZWWLLMIO-YGJXFZMTSA-N. The full InChI is InChI=1S/C15H12O3S.C12H5BrO3.C3H8S.CH4.BH.U/c1-8(2)19-12-7-6-11-13-9(12)4-3-5-10(13)14(16)18-15(11)17;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-3(2)4;;;/h3-8H,1-2H3;1-5H;3-4H,1-2H3;1H4;1H;/i;;;;1D;.
What are the key properties of CID 157408775?
CID 157408775 has a molecular weight of 892.46 g/mol, XLogP of 7.88, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157408775 is sourced from PubChem (CID 157408775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).