CID 158897386

C85H78B2Br8CuNa2O10 — CID 158897386

IUPAC—
SMILESBr[Cu]Br.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)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/2C17H14Br2O2.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;;;;;;;;;/h2*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
InChIKeyOLWKUVRLPMJVPI-UHFFFAOYSA-L
MW2029.93 g/mol
LogP16.97
Rot. Bonds5

About CID 158897386

CID 158897386 (PubChem CID 158897386) has the molecular formula C85H78B2Br8CuNa2O10 and a molecular weight of 2029.93 g/mol.

Molecular Properties

Compound NameCID 158897386
PubChem CID158897386
Molecular FormulaC85H78B2Br8CuNa2O10
Molecular Weight2029.93 g/mol
Exact Mass2020.83
IUPAC Name—
SMILESBr[Cu]Br.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)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/2C17H14Br2O2.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;;;;;;;;;/h2*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
InChIKeyOLWKUVRLPMJVPI-UHFFFAOYSA-L
XLogP16.97
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002029.93
LogP ≤ 516.97
H-Bond Donors ≤ 56
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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Related Compounds

2-bromo-5-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-1,3-dihydroinden-1-ol;4-(3-butylphenyl)-2,6-dimethylphenol;4-(4-butylphenyl)-2,6-dimethylphenol;2,6-dimethyl-4-(3-propylphenyl)phenol;bis(2,6-dimethyl-4-(4-propylphenyl)phenol);bis(5-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1H-inden-1-ol);1-[3-(4-hydroxy-3,5-dimethylphenyl)phenyl]propan-2-one
CID 157070874
2-bromo-5-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-1,3-dihydroinden-1-ol;4-(3-butylphenyl)-2,6-dimethylphenol;4-(4-butylphenyl)-2,6-dimethylphenol;2,6-dimethyl-4-(6-methylnaphthalen-2-yl)phenol;2,6-dimethyl-4-(4-propylphenyl)phenol;bis(5-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1H-inden-1-ol);1-[3-(4-hydroxy-3,5-dimethylphenyl)phenyl]propan-2-one
CID 157228588
CID 158473905
CID 158473905
4-(2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(1-methyl-2,3-dihydro-1H-inden-5-yl)phenol;2,6-dimethyl-4-(3-methyl-2,3-dihydro-1H-inden-5-yl)phenol;(1S)-5-(3,5-dimethylphenyl)-1-methyl-2,3-dihydro-1H-indene;6-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydroinden-1-one;4-[4-(1-hydroxyethyl)phenyl]-2,6-dimethylphenol;4-(3H-inden-5-yl)-2,6-dimethylphenol
CID 161566826

Frequently Asked Questions

What is the IUPAC name of CID 158897386?
The IUPAC name of CID 158897386 (CID 158897386) is not available.
What is the SMILES notation for CID 158897386?
The canonical SMILES for CID 158897386 is Br[Cu]Br.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CC(Br)(Br)C3=O)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 158897386?
The InChIKey is OLWKUVRLPMJVPI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H14Br2O2.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;;;;;;;;;/h2*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 158897386?
CID 158897386 has a molecular weight of 2029.93 g/mol, XLogP of 16.97, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158897386 is sourced from PubChem (CID 158897386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).