bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)

C58H44I2N6O4 — CID 139037235

About bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)

bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine) (PubChem CID 139037235) has the molecular formula C58H44I2N6O4 and a molecular weight of 1142.84 g/mol. Its IUPAC name is bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine).

Molecular Properties

• Compound Name: bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)
• PubChem CID: 139037235
• Molecular Formula: C58H44I2N6O4
• Molecular Weight: 1142.84 g/mol
• Exact Mass: 1142.15
• IUPAC Name: bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)
• SMILES: C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.Oc1cc(O)cc(I)c1.Oc1cc(O)cc(I)c1
• InChI: InChI=1S/2C23H17N3.2C6H5IO2/c2*1-2-8-18(9-3-1)12-13-19-16-22(20-10-4-6-14-24-20)26-23(17-19)21-11-5-7-15-25-21;2*7-4-1-5(8)3-6(9)2-4/h2*1-17H;2*1-3,8-9H/b2*13-12+
• InChIKey: WMLPJUSBSSKANH-SKOOLVRFSA-N
• XLogP: 14.16
• TPSA: 158.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.84
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)?

The IUPAC name of bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine) (CID 139037235) is bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine).

What is the SMILES notation for bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)?

The canonical SMILES for bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine) is C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)\c1ccccc1.Oc1cc(O)cc(I)c1.Oc1cc(O)cc(I)c1.

What is the InChIKey of bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)?

The InChIKey is WMLPJUSBSSKANH-SKOOLVRFSA-N. The full InChI is InChI=1S/2C23H17N3.2C6H5IO2/c2*1-2-8-18(9-3-1)12-13-19-16-22(20-10-4-6-14-24-20)26-23(17-19)21-11-5-7-15-25-21;2*7-4-1-5(8)3-6(9)2-4/h2*1-17H;2*1-3,8-9H/b2*13-12+;;.

What are the key properties of bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)?

bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine) has a molecular weight of 1142.84 g/mol, XLogP of 14.16, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine) is sourced from PubChem (CID 139037235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).