3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid

C26H18I2O4Si — CID 3075959

IUPAC3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid
SMILESO=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2I)c1I
InChIInChI=1S/C26H18I2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeyBHLHRXYBFKAQJN-UHFFFAOYSA-N
MW676.32 g/mol
LogP3.67
Rot. Bonds6

About 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid

3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid (PubChem CID 3075959) has the molecular formula C26H18I2O4Si and a molecular weight of 676.32 g/mol. Its IUPAC name is 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid
PubChem CID3075959
Molecular FormulaC26H18I2O4Si
Molecular Weight676.32 g/mol
Exact Mass675.91
IUPAC Name3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid
SMILESO=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2I)c1I
InChIInChI=1S/C26H18I2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeyBHLHRXYBFKAQJN-UHFFFAOYSA-N
XLogP3.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.32
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 2-(diphenylphosphino)-
CID 87021
4-(Diphenylphosphino)benzoic acid
CID 627824
Stannane, benzoyloxytriphenyl-
CID 16684201
Bis(4-carboxyphenyl)dimethylsilane
CID 301653
1,3,5-Tris(4-carboxyphenyl)benzene
CID 10694305
Triphenylsilyl benzoate
CID 12568332
Stannane, bis(benzoyloxy)diphenyl-
CID 16683523
Tetrakis(4-carboxyphenyl)methane
CID 15501836
1,3,5-Tris(2-carboxyphenyl)benzene
CID 21428532
2-(2-Carboxy-4-iodophenyl)tellanyl-5-iodobenzoic acid
CID 155567335
Benzoic acid, 2-chloro-, diphenylsilylene ester
CID 3075957
2,2'-(Diphenylsilanediyl)bis(4-iodobenzoic acid)
CID 3075960

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid?
The IUPAC name of 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid (CID 3075959) is 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid.
What is the SMILES notation for 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid?
The canonical SMILES for 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid is O=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2I)c1I.
What is the InChIKey of 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid?
The InChIKey is BHLHRXYBFKAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18I2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32).
What are the key properties of 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid?
3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid has a molecular weight of 676.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-2-iodophenyl)-diphenylsilyl]-2-iodobenzoic acid is sourced from PubChem (CID 3075959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).