(4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate

C22H10I4O3 — CID 162511919

IUPAC(4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1ccc(I)c2c(I)cccc12)c1ccc(I)c2c(I)cccc12
InChIInChI=1S/C22H10I4O3/c23-15-5-1-3-11-13(7-9-17(25)19(11)15)21(27)29-22(28)14-8-10-18(26)20-12(14)4-2-6-16(20)24/h1-10H
InChIKeyIIFLNPQSXXUQJW-UHFFFAOYSA-N
MW829.93 g/mol
LogP7.41
Rot. Bonds2

About (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate

(4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate (PubChem CID 162511919) has the molecular formula C22H10I4O3 and a molecular weight of 829.93 g/mol. Its IUPAC name is (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate
PubChem CID162511919
Molecular FormulaC22H10I4O3
Molecular Weight829.93 g/mol
Exact Mass829.68
IUPAC Name(4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1ccc(I)c2c(I)cccc12)c1ccc(I)c2c(I)cccc12
InChIInChI=1S/C22H10I4O3/c23-15-5-1-3-11-13(7-9-17(25)19(11)15)21(27)29-22(28)14-8-10-18(26)20-12(14)4-2-6-16(20)24/h1-10H
InChIKeyIIFLNPQSXXUQJW-UHFFFAOYSA-N
XLogP7.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.93
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate?
The IUPAC name of (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate (CID 162511919) is (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate.
What is the SMILES notation for (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate?
The canonical SMILES for (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate is O=C(OC(=O)c1ccc(I)c2c(I)cccc12)c1ccc(I)c2c(I)cccc12.
What is the InChIKey of (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate?
The InChIKey is IIFLNPQSXXUQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10I4O3/c23-15-5-1-3-11-13(7-9-17(25)19(11)15)21(27)29-22(28)14-8-10-18(26)20-12(14)4-2-6-16(20)24/h1-10H.
What are the key properties of (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate?
(4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate has a molecular weight of 829.93 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate is sourced from PubChem (CID 162511919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).