1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione

C32H18N2O4S4 — CID 102172180

About 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione

1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione (PubChem CID 102172180) has the molecular formula C32H18N2O4S4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione
• PubChem CID: 102172180
• Molecular Formula: C32H18N2O4S4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.01
• IUPAC Name: 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione
• SMILES: O=C1C=CC(=O)N1c1ccc(Sc2ccc3c(c2)Sc2cc(Sc4ccc(N5C(=O)C=CC5=O)cc4)ccc2S3)cc1
• InChI: InChI=1S/C32H18N2O4S4/c35-29-13-14-30(36)33(29)19-1-5-21(6-2-19)39-23-9-11-25-27(17-23)42-28-18-24(10-12-26(28)41-25)40-22-7-3-20(4-8-22)34-31(37)15-16-32(34)38/h1-18H
• InChIKey: STGNIUJCQWGXKG-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 74.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione (CID 102172180) is 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Sc2ccc3c(c2)Sc2cc(Sc4ccc(N5C(=O)C=CC5=O)cc4)ccc2S3)cc1.

What is the InChIKey of 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione?

The InChIKey is STGNIUJCQWGXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N2O4S4/c35-29-13-14-30(36)33(29)19-1-5-21(6-2-19)39-23-9-11-25-27(17-23)42-28-18-24(10-12-26(28)41-25)40-22-7-3-20(4-8-22)34-31(37)15-16-32(34)38/h1-18H.

What are the key properties of 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione?

1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione has a molecular weight of 622.77 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylthianthren-2-yl]sulfanylphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 102172180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).