About bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate (PubChem CID 100918018) has the molecular formula C50H42I4O10
and a molecular weight of 1310.49 g/mol. Its IUPAC name is bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate.
Molecular Properties
| Compound Name | bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate |
|---|
| PubChem CID | 100918018 |
|---|
| Molecular Formula | C50H42I4O10 |
|---|
| Molecular Weight | 1310.49 g/mol |
|---|
| Exact Mass | 1309.90 |
|---|
| IUPAC Name | bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate |
|---|
| SMILES | O=C(Oc1ccc(I)cc1)c1ccc(C(=O)Oc2ccc(I)cc2)c(OCCCCCCCCCCOc2cc(C(=O)Oc3ccc(I)cc3)ccc2C(=O)Oc2ccc(I)cc2)c1 |
|---|
| InChI | InChI=1S/C50H42I4O10/c51-35-11-19-39(20-12-35)61-47(55)33-9-27-43(49(57)63-41-23-15-37(53)16-24-41)45(31-33)59-29-7-5-3-1-2-4-6-8-30-60-46-32-34(48(56)62-40-21-13-36(52)14-22-40)10-28-44(46)50(58)64-42-25-17-38(54)18-26-42/h9-28,31-32H,1-8,29-30H2 |
|---|
| InChIKey | NZWZRNWSBZIZEF-UHFFFAOYSA-N |
|---|
| XLogP | 13.56 |
|---|
| TPSA | 123.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 21 |
|---|
| Heavy Atoms | 64 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1310.49 |
| LogP ≤ 5 | 13.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate (CID 100918018) is bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate is O=C(Oc1ccc(I)cc1)c1ccc(C(=O)Oc2ccc(I)cc2)c(OCCCCCCCCCCOc2cc(C(=O)Oc3ccc(I)cc3)ccc2C(=O)Oc2ccc(I)cc2)c1.
What is the InChIKey of bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate?
The InChIKey is NZWZRNWSBZIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42I4O10/c51-35-11-19-39(20-12-35)61-47(55)33-9-27-43(49(57)63-41-23-15-37(53)16-24-41)45(31-33)59-29-7-5-3-1-2-4-6-8-30-60-46-32-34(48(56)62-40-21-13-36(52)14-22-40)10-28-44(46)50(58)64-42-25-17-38(54)18-26-42/h9-28,31-32H,1-8,29-30H2.
What are the key properties of bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate?
bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate has a molecular weight of 1310.49 g/mol, XLogP of 13.56, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 100918018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).