CID 158473905

C85H80B2Br8CuNa2O10 — CID 158473905

IUPAC—
SMILESBr[Cu]Br.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)C3O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CCC3=O)cc(C)c1O.[B].[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C17H16Br2O2.C17H14Br2O2.C17H17BrO2.C17H15BrO2.C17H16O2.2B.2BrH.Cu.2Na.2H/c2*1-9-5-12(6-10(2)15(9)20)11-3-4-14-13(7-11)8-17(18,19)16(14)21;2*1-9-5-12(6-10(2)16(9)19)11-3-4-14-13(7-11)8-15(18)17(14)20;1-10-7-14(8-11(2)17(10)19)12-3-5-15-13(9-12)4-6-16(15)18;;;;;;;;;/h3-7,16,20-21H,8H2,1-2H3;3-7,20H,8H2,1-2H3;3-7,15,17,19-20H,8H2,1-2H3;3-7,15,19H,8H2,1-2H3;3,5,7-9,19H,4,6H2,1-2H3;;;2*1H;;;;;/q;;;;;;;;;+2;2*+1;2*-1/p-2
InChIKeyHOCJEOHTFSKTQC-UHFFFAOYSA-L
MW2031.95 g/mol
LogP16.83
Rot. Bonds5

About CID 158473905

CID 158473905 (PubChem CID 158473905) has the molecular formula C85H80B2Br8CuNa2O10 and a molecular weight of 2031.95 g/mol.

Molecular Properties

Compound NameCID 158473905
PubChem CID158473905
Molecular FormulaC85H80B2Br8CuNa2O10
Molecular Weight2031.95 g/mol
Exact Mass2022.85
IUPAC Name—
SMILESBr[Cu]Br.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)C3O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CCC3=O)cc(C)c1O.[B].[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C17H16Br2O2.C17H14Br2O2.C17H17BrO2.C17H15BrO2.C17H16O2.2B.2BrH.Cu.2Na.2H/c2*1-9-5-12(6-10(2)15(9)20)11-3-4-14-13(7-11)8-17(18,19)16(14)21;2*1-9-5-12(6-10(2)16(9)19)11-3-4-14-13(7-11)8-15(18)17(14)20;1-10-7-14(8-11(2)17(10)19)12-3-5-15-13(9-12)4-6-16(15)18;;;;;;;;;/h3-7,16,20-21H,8H2,1-2H3;3-7,20H,8H2,1-2H3;3-7,15,17,19-20H,8H2,1-2H3;3-7,15,19H,8H2,1-2H3;3,5,7-9,19H,4,6H2,1-2H3;;;2*1H;;;;;/q;;;;;;;;;+2;2*+1;2*-1/p-2
InChIKeyHOCJEOHTFSKTQC-UHFFFAOYSA-L
XLogP16.83
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002031.95
LogP ≤ 516.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158473905?
The IUPAC name of CID 158473905 (CID 158473905) is not available.
What is the SMILES notation for CID 158473905?
The canonical SMILES for CID 158473905 is Br[Cu]Br.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)C3O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CCC3=O)cc(C)c1O.[B].[B].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 158473905?
The InChIKey is HOCJEOHTFSKTQC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H16Br2O2.C17H14Br2O2.C17H17BrO2.C17H15BrO2.C17H16O2.2B.2BrH.Cu.2Na.2H/c2*1-9-5-12(6-10(2)15(9)20)11-3-4-14-13(7-11)8-17(18,19)16(14)21;2*1-9-5-12(6-10(2)16(9)19)11-3-4-14-13(7-11)8-15(18)17(14)20;1-10-7-14(8-11(2)17(10)19)12-3-5-15-13(9-12)4-6-16(15)18;;;;;;;;;/h3-7,16,20-21H,8H2,1-2H3;3-7,20H,8H2,1-2H3;3-7,15,17,19-20H,8H2,1-2H3;3-7,15,19H,8H2,1-2H3;3,5,7-9,19H,4,6H2,1-2H3;;;2*1H;;;;;/q;;;;;;;;;+2;2*+1;2*-1/p-2.
What are the key properties of CID 158473905?
CID 158473905 has a molecular weight of 2031.95 g/mol, XLogP of 16.83, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158473905 is sourced from PubChem (CID 158473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).