2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid

C20H13IO6 — CID 23357409

IUPAC2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1I(=O)=O
InChIInChI=1S/C20H13IO6/c22-19(23)15-11-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)17(20(24)25)18(15)21(26)27/h1-11H,(H,22,23)(H,24,25)
InChIKeyATDKRZSLUALZGI-UHFFFAOYSA-N
MW476.22 g/mol
LogP4.78
Rot. Bonds5

About 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid

2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid (PubChem CID 23357409) has the molecular formula C20H13IO6 and a molecular weight of 476.22 g/mol. Its IUPAC name is 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid
PubChem CID23357409
Molecular FormulaC20H13IO6
Molecular Weight476.22 g/mol
Exact Mass475.98
IUPAC Name2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1I(=O)=O
InChIInChI=1S/C20H13IO6/c22-19(23)15-11-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)17(20(24)25)18(15)21(26)27/h1-11H,(H,22,23)(H,24,25)
InChIKeyATDKRZSLUALZGI-UHFFFAOYSA-N
XLogP4.78
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.22
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
anthracene;3-phenylphthalic acid
CID 161382372
3,4,5-tris(4-methylphenyl)phthalic acid
CID 19903031
5-[2-[2-(2-phenylphenyl)phenyl]phenyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139991262
5-amino-2,3-diphenylterephthalic acid
CID 174316349
9-oxo-1,4-diphenylfluorene-3-carboxylic acid
CID 141295557
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
2,5-dihydroxy-4-phenylbenzoic acid
CID 154086756
3-phenylphthalic acid;dihydrobromide
CID 67683459
2-hydroxy-3-phenylbenzoic acid;hydrate
CID 141168272
2-amino-3-fluoro-5-phenylterephthalic acid
CID 175158436
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122

Frequently Asked Questions

What is the IUPAC name of 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid (CID 23357409) is 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid is O=C(O)c1cc(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1I(=O)=O.
What is the InChIKey of 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid?
The InChIKey is ATDKRZSLUALZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13IO6/c22-19(23)15-11-14(12-7-3-1-4-8-12)16(13-9-5-2-6-10-13)17(20(24)25)18(15)21(26)27/h1-11H,(H,22,23)(H,24,25).
What are the key properties of 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid?
2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid has a molecular weight of 476.22 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodyl-4,5-diphenylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23357409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).