5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole

C24H16I2O4 — CID 101198729

About 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole

5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole (PubChem CID 101198729) has the molecular formula C24H16I2O4 and a molecular weight of 622.20 g/mol. Its IUPAC name is 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole.

Molecular Properties

• Compound Name: 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole
• PubChem CID: 101198729
• Molecular Formula: C24H16I2O4
• Molecular Weight: 622.20 g/mol
• Exact Mass: 621.91
• IUPAC Name: 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole
• SMILES: Ic1cc2c(cc1/C=C\c1ccc(/C=C\c3cc4c(cc3I)OCO4)cc1)OCO2
• InChI: InChI=1S/C24H16I2O4/c25-19-11-23-21(27-13-29-23)9-17(19)7-5-15-1-2-16(4-3-15)6-8-18-10-22-24(12-20(18)26)30-14-28-22/h1-12H,13-14H2/b7-5-,8-6-
• InChIKey: GXPVBASSLHZOCE-SFECMWDFSA-N
• XLogP: 6.69
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.20
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole?

The IUPAC name of 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole (CID 101198729) is 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole.

What is the SMILES notation for 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole?

The canonical SMILES for 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole is Ic1cc2c(cc1/C=C\c1ccc(/C=C\c3cc4c(cc3I)OCO4)cc1)OCO2.

What is the InChIKey of 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole?

The InChIKey is GXPVBASSLHZOCE-SFECMWDFSA-N. The full InChI is InChI=1S/C24H16I2O4/c25-19-11-23-21(27-13-29-23)9-17(19)7-5-15-1-2-16(4-3-15)6-8-18-10-22-24(12-20(18)26)30-14-28-22/h1-12H,13-14H2/b7-5-,8-6-.

What are the key properties of 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole?

5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole has a molecular weight of 622.20 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 101198729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).