16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C24H15I3O4 — CID 176589365

IUPAC16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C24H15I3O4/c25-11-9-16(26)22(17(27)10-11)31-24(30)21-19-14-7-3-1-5-12(14)18(20(21)23(28)29)13-6-2-4-8-15(13)19/h1-10,18-21H,(H,28,29)
InChIKeyDHTQNCQQDYVSBN-UHFFFAOYSA-N
MW748.09 g/mol
LogP6.01
Rot. Bonds3

About 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 176589365) has the molecular formula C24H15I3O4 and a molecular weight of 748.09 g/mol. Its IUPAC name is 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID176589365
Molecular FormulaC24H15I3O4
Molecular Weight748.09 g/mol
Exact Mass747.81
IUPAC Name16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C24H15I3O4/c25-11-9-16(26)22(17(27)10-11)31-24(30)21-19-14-7-3-1-5-12(14)18(20(21)23(28)29)13-6-2-4-8-15(13)19/h1-10,18-21H,(H,28,29)
InChIKeyDHTQNCQQDYVSBN-UHFFFAOYSA-N
XLogP6.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.09
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 176589365) is 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is DHTQNCQQDYVSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15I3O4/c25-11-9-16(26)22(17(27)10-11)31-24(30)21-19-14-7-3-1-5-12(14)18(20(21)23(28)29)13-6-2-4-8-15(13)19/h1-10,18-21H,(H,28,29).
What are the key properties of 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 748.09 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 176589365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).