2-iodosyl-3,5,6-triphenylterephthalic acid

C26H17IO5 — CID 23357487

IUPAC2-iodosyl-3,5,6-triphenylterephthalic acid
SMILESO=Ic1c(C(=O)O)c(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H17IO5/c28-25(29)22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(26(30)31)24(27-32)21(22)18-14-8-3-9-15-18/h1-15H,(H,28,29)(H,30,31)
InChIKeyIPFUTBHAXMDPEM-UHFFFAOYSA-N
MW536.32 g/mol
LogP6.57
Rot. Bonds6

About 2-iodosyl-3,5,6-triphenylterephthalic acid

2-iodosyl-3,5,6-triphenylterephthalic acid (PubChem CID 23357487) has the molecular formula C26H17IO5 and a molecular weight of 536.32 g/mol. Its IUPAC name is 2-iodosyl-3,5,6-triphenylterephthalic acid.

Molecular Properties

Compound Name2-iodosyl-3,5,6-triphenylterephthalic acid
PubChem CID23357487
Molecular FormulaC26H17IO5
Molecular Weight536.32 g/mol
Exact Mass536.01
IUPAC Name2-iodosyl-3,5,6-triphenylterephthalic acid
SMILESO=Ic1c(C(=O)O)c(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H17IO5/c28-25(29)22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(26(30)31)24(27-32)21(22)18-14-8-3-9-15-18/h1-15H,(H,28,29)(H,30,31)
InChIKeyIPFUTBHAXMDPEM-UHFFFAOYSA-N
XLogP6.57
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.32
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122
10-iodosylphenanthrene-9-carboxylic acid
CID 15181821
3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid
CID 175738927
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
5-amino-2,3-diphenylterephthalic acid
CID 174316349
1,2,3,4,5-pentakis-phenyl-6-[1,2,2-tris(2,3,4,5,6-pentakis-phenylphenyl)ethenyl]benzene
CID 90779931
5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid
CID 88716926
2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylic acid
CID 778088
4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
2,3-dihydroxy-6-phenyl-4,5-dipropylbenzoic acid
CID 87860321
4-phenylquinoline-2,3-dicarboxylic acid
CID 23469806
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904

Frequently Asked Questions

What is the IUPAC name of 2-iodosyl-3,5,6-triphenylterephthalic acid?
The IUPAC name of 2-iodosyl-3,5,6-triphenylterephthalic acid (CID 23357487) is 2-iodosyl-3,5,6-triphenylterephthalic acid.
What is the SMILES notation for 2-iodosyl-3,5,6-triphenylterephthalic acid?
The canonical SMILES for 2-iodosyl-3,5,6-triphenylterephthalic acid is O=Ic1c(C(=O)O)c(-c2ccccc2)c(-c2ccccc2)c(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-iodosyl-3,5,6-triphenylterephthalic acid?
The InChIKey is IPFUTBHAXMDPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17IO5/c28-25(29)22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(26(30)31)24(27-32)21(22)18-14-8-3-9-15-18/h1-15H,(H,28,29)(H,30,31).
What are the key properties of 2-iodosyl-3,5,6-triphenylterephthalic acid?
2-iodosyl-3,5,6-triphenylterephthalic acid has a molecular weight of 536.32 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosyl-3,5,6-triphenylterephthalic acid is sourced from PubChem (CID 23357487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).