1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid

C59H71BBrO13P3 — CID 158741584

IUPAC1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid
SMILESCC12COC(CCc3ccc(-c4ccc(P(C)(C)=O)cc4)cc3)(OC1)O2.CC12COC(CCc3ccc(B(O)O)cc3)(OC1)O2.CP(C)(=O)c1ccc(-c2ccc(CCC(=O)O)cc2)cc1.CP(C)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H25O4P.C17H19O3P.C13H17BO5.C8H10BrOP/c1-20-14-23-21(25-20,24-15-20)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(2,3)22;1-21(2,20)16-10-8-15(9-11-16)14-6-3-13(4-7-14)5-12-17(18)19;1-12-8-17-13(19-12,18-9-12)7-6-10-2-4-11(5-3-10)14(15)16;1-11(2,10)8-5-3-7(9)4-6-8/h4-11H,12-15H2,1-3H3;3-4,6-11H,5,12H2,1-2H3,(H,18,19);2-5,15-16H,6-9H2,1H3;3-6H,1-2H3
InChIKeyIMJBXNGDGYNKOR-UHFFFAOYSA-N
MW1171.84 g/mol
LogP10.13
Rot. Bonds15

About 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid

1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid (PubChem CID 158741584) has the molecular formula C59H71BBrO13P3 and a molecular weight of 1171.84 g/mol. Its IUPAC name is 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid
PubChem CID158741584
Molecular FormulaC59H71BBrO13P3
Molecular Weight1171.84 g/mol
Exact Mass1170.34
IUPAC Name1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid
SMILESCC12COC(CCc3ccc(-c4ccc(P(C)(C)=O)cc4)cc3)(OC1)O2.CC12COC(CCc3ccc(B(O)O)cc3)(OC1)O2.CP(C)(=O)c1ccc(-c2ccc(CCC(=O)O)cc2)cc1.CP(C)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H25O4P.C17H19O3P.C13H17BO5.C8H10BrOP/c1-20-14-23-21(25-20,24-15-20)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(2,3)22;1-21(2,20)16-10-8-15(9-11-16)14-6-3-13(4-7-14)5-12-17(18)19;1-12-8-17-13(19-12,18-9-12)7-6-10-2-4-11(5-3-10)14(15)16;1-11(2,10)8-5-3-7(9)4-6-8/h4-11H,12-15H2,1-3H3;3-4,6-11H,5,12H2,1-2H3,(H,18,19);2-5,15-16H,6-9H2,1H3;3-6H,1-2H3
InChIKeyIMJBXNGDGYNKOR-UHFFFAOYSA-N
XLogP10.13
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.84
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid?
The IUPAC name of 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid (CID 158741584) is 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid.
What is the SMILES notation for 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid?
The canonical SMILES for 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid is CC12COC(CCc3ccc(-c4ccc(P(C)(C)=O)cc4)cc3)(OC1)O2.CC12COC(CCc3ccc(B(O)O)cc3)(OC1)O2.CP(C)(=O)c1ccc(-c2ccc(CCC(=O)O)cc2)cc1.CP(C)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid?
The InChIKey is IMJBXNGDGYNKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O4P.C17H19O3P.C13H17BO5.C8H10BrOP/c1-20-14-23-21(25-20,24-15-20)13-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)26(2,3)22;1-21(2,20)16-10-8-15(9-11-16)14-6-3-13(4-7-14)5-12-17(18)19;1-12-8-17-13(19-12,18-9-12)7-6-10-2-4-11(5-3-10)14(15)16;1-11(2,10)8-5-3-7(9)4-6-8/h4-11H,12-15H2,1-3H3;3-4,6-11H,5,12H2,1-2H3,(H,18,19);2-5,15-16H,6-9H2,1H3;3-6H,1-2H3.
What are the key properties of 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid?
1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid has a molecular weight of 1171.84 g/mol, XLogP of 10.13, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid is sourced from PubChem (CID 158741584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).