6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone

C24H28N4O4S4 — CID 101208249

About 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone

6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone (PubChem CID 101208249) has the molecular formula C24H28N4O4S4 and a molecular weight of 564.78 g/mol. Its IUPAC name is 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone.

Molecular Properties

• Compound Name: 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone
• PubChem CID: 101208249
• Molecular Formula: C24H28N4O4S4
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.10
• IUPAC Name: 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone
• SMILES: O=C1NCCSSCCNC(=O)c2cccc(c2)C(=O)NCCSSCCNC(=O)c2cccc1c2
• InChI: InChI=1S/C24H28N4O4S4/c29-21-17-3-1-4-18(15-17)22(30)26-8-12-34-36-14-10-28-24(32)20-6-2-5-19(16-20)23(31)27-9-13-35-33-11-7-25-21/h1-6,15-16H,7-14H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)
• InChIKey: UZBMSSVWYUBNJU-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone?

The IUPAC name of 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone (CID 101208249) is 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone.

What is the SMILES notation for 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone?

The canonical SMILES for 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone is O=C1NCCSSCCNC(=O)c2cccc(c2)C(=O)NCCSSCCNC(=O)c2cccc1c2.

What is the InChIKey of 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone?

The InChIKey is UZBMSSVWYUBNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S4/c29-21-17-3-1-4-18(15-17)22(30)26-8-12-34-36-14-10-28-24(32)20-6-2-5-19(16-20)23(31)27-9-13-35-33-11-7-25-21/h1-6,15-16H,7-14H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32).

What are the key properties of 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone?

6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone has a molecular weight of 564.78 g/mol, XLogP of 3.08, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone is sourced from PubChem (CID 101208249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).