5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C30H20I2N2O3S — CID 124600632

About 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124600632) has the molecular formula C30H20I2N2O3S and a molecular weight of 742.38 g/mol. Its IUPAC name is 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124600632
• Molecular Formula: C30H20I2N2O3S
• Molecular Weight: 742.38 g/mol
• Exact Mass: 741.93
• IUPAC Name: 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
• InChI: InChI=1S/C30H20I2N2O3S/c31-25-17-21(18-26(32)27(25)37-19-20-10-4-1-5-11-20)16-24-28(35)33(22-12-6-2-7-13-22)30(38)34(29(24)36)23-14-8-3-9-15-23/h1-18H,19H2
• InChIKey: BGEXAUCFGCMDCW-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.38
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124600632) is 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1.

What is the InChIKey of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is BGEXAUCFGCMDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20I2N2O3S/c31-25-17-21(18-26(32)27(25)37-19-20-10-4-1-5-11-20)16-24-28(35)33(22-12-6-2-7-13-22)30(38)34(29(24)36)23-14-8-3-9-15-23/h1-18H,19H2.

What are the key properties of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 742.38 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124600632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).