2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid

C26H18I2O4Si — CID 3075970

IUPAC2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid
SMILESO=C(O)c1cccc(I)c1[Si](c1ccccc1)(c1ccccc1)c1c(I)cccc1C(=O)O
InChIInChI=1S/C26H18I2O4Si/c27-21-15-7-13-19(25(29)30)23(21)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)24-20(26(31)32)14-8-16-22(24)28/h1-16H,(H,29,30)(H,31,32)
InChIKeyOZIDCGJYAKFLFV-UHFFFAOYSA-N
MW676.32 g/mol
LogP3.67
Rot. Bonds6

About 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid

2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid (PubChem CID 3075970) has the molecular formula C26H18I2O4Si and a molecular weight of 676.32 g/mol. Its IUPAC name is 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid
PubChem CID3075970
Molecular FormulaC26H18I2O4Si
Molecular Weight676.32 g/mol
Exact Mass675.91
IUPAC Name2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid
SMILESO=C(O)c1cccc(I)c1[Si](c1ccccc1)(c1ccccc1)c1c(I)cccc1C(=O)O
InChIInChI=1S/C26H18I2O4Si/c27-21-15-7-13-19(25(29)30)23(21)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)24-20(26(31)32)14-8-16-22(24)28/h1-16H,(H,29,30)(H,31,32)
InChIKeyOZIDCGJYAKFLFV-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid?
The IUPAC name of 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid (CID 3075970) is 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid.
What is the SMILES notation for 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid?
The canonical SMILES for 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid is O=C(O)c1cccc(I)c1[Si](c1ccccc1)(c1ccccc1)c1c(I)cccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid?
The InChIKey is OZIDCGJYAKFLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18I2O4Si/c27-21-15-7-13-19(25(29)30)23(21)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)24-20(26(31)32)14-8-16-22(24)28/h1-16H,(H,29,30)(H,31,32).
What are the key properties of 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid?
2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-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 2-[(2-carboxy-6-iodophenyl)-diphenylsilyl]-3-iodobenzoic acid is sourced from PubChem (CID 3075970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).