3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione

C42H36O8S2 — CID 123953289

About 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione

3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 123953289) has the molecular formula C42H36O8S2 and a molecular weight of 732.88 g/mol. Its IUPAC name is 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

• Compound Name: 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione
• PubChem CID: 123953289
• Molecular Formula: C42H36O8S2
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.19
• IUPAC Name: 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione
• SMILES: CC(C)(C)c1sc(-c2ccc(C3=c4cc5c(cc4OC3=O)=C(c3ccc(-c4sc(C(C)(C)C)c6c4OCCO6)cc3)C(=O)O5)cc2)c2c1OCCO2
• InChI: InChI=1S/C42H36O8S2/c1-41(2,3)37-33-31(45-15-17-47-33)35(51-37)23-11-7-21(8-12-23)29-25-19-28-26(20-27(25)49-39(29)43)30(40(44)50-28)22-9-13-24(14-10-22)36-32-34(48-18-16-46-32)38(52-36)42(4,5)6/h7-14,19-20H,15-18H2,1-6H3
• InChIKey: YKFBSWCWBSENDM-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 89.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione?

The IUPAC name of 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione (CID 123953289) is 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione.

What is the SMILES notation for 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione?

The canonical SMILES for 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione is CC(C)(C)c1sc(-c2ccc(C3=c4cc5c(cc4OC3=O)=C(c3ccc(-c4sc(C(C)(C)C)c6c4OCCO6)cc3)C(=O)O5)cc2)c2c1OCCO2.

What is the InChIKey of 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione?

The InChIKey is YKFBSWCWBSENDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O8S2/c1-41(2,3)37-33-31(45-15-17-47-33)35(51-37)23-11-7-21(8-12-23)29-25-19-28-26(20-27(25)49-39(29)43)30(40(44)50-28)22-9-13-24(14-10-22)36-32-34(48-18-16-46-32)38(52-36)42(4,5)6/h7-14,19-20H,15-18H2,1-6H3.

What are the key properties of 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione?

3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 732.88 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-bis[4-(5-tert-butyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 123953289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).