4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane

C43H48O5S12 — CID 167507354

About 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane

4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane (PubChem CID 167507354) has the molecular formula C43H48O5S12 and a molecular weight of 1029.66 g/mol. Its IUPAC name is 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane
• PubChem CID: 167507354
• Molecular Formula: C43H48O5S12
• Molecular Weight: 1029.66 g/mol
• Exact Mass: 1028.02
• IUPAC Name: 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane
• SMILES: CC.CC(=O)c1c2c(c(C(c3c4c(c(C(=O)O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(=O)O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2
• InChI: InChI=1S/C41H42O5S12.C2H6/c1-14(42)15-22-24(49-36(2,3)47-22)17(25-23(15)48-37(4,5)50-25)16(18-26-30(55-38(6,7)51-26)20(34(43)44)31-27(18)52-39(8,9)56-31)19-28-32(57-40(10,11)53-28)21(35(45)46)33-29(19)54-41(12,13)58-33;1-2/h16H,1-13H3,(H,43,44)(H,45,46);1-2H3
• InChIKey: ZSOGUBJQILHJDO-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.66
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane?

The IUPAC name of 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane (CID 167507354) is 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane.

What is the SMILES notation for 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane?

The canonical SMILES for 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane is CC.CC(=O)c1c2c(c(C(c3c4c(c(C(=O)O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(=O)O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2.

What is the InChIKey of 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane?

The InChIKey is ZSOGUBJQILHJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42O5S12.C2H6/c1-14(42)15-22-24(49-36(2,3)47-22)17(25-23(15)48-37(4,5)50-25)16(18-26-30(55-38(6,7)51-26)20(34(43)44)31-27(18)52-39(8,9)56-31)19-28-32(57-40(10,11)53-28)21(35(45)46)33-29(19)54-41(12,13)58-33;1-2/h16H,1-13H3,(H,43,44)(H,45,46);1-2H3.

What are the key properties of 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane?

4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane has a molecular weight of 1029.66 g/mol, XLogP of 17.10, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(8-carboxy-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiole-8-carboxylic acid;ethane is sourced from PubChem (CID 167507354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).