4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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

C43H46O4S12 — CID 167507353

About 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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

4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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 (PubChem CID 167507353) has the molecular formula C43H46O4S12 and a molecular weight of 1011.64 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)-(2,2,6,6-tetramethyl-8-propanoyl-[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.

Molecular Properties

• Compound Name: 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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
• PubChem CID: 167507353
• Molecular Formula: C43H46O4S12
• Molecular Weight: 1011.64 g/mol
• Exact Mass: 1010.00
• IUPAC Name: 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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
• SMILES: CCC(=O)c1c2c(c(C(c3c4c(c(C(C)=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/C43H46O4S12/c1-15-17(45)19-27-31(54-40(7,8)50-27)22(32-28(19)51-41(9,10)55-32)20(21-29-25(48-38(3,4)52-29)18(16(2)44)26-30(21)53-39(5,6)49-26)23-33-35(58-42(11,12)56-33)24(37(46)47)36-34(23)57-43(13,14)59-36/h20H,15H2,1-14H3,(H,46,47)
• InChIKey: ZKBNDUWJWCXYKN-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.64
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	1
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)-(2,2,6,6-tetramethyl-8-propanoyl-[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?

The IUPAC name of 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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 (CID 167507353) is 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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.

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)-(2,2,6,6-tetramethyl-8-propanoyl-[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?

The canonical SMILES for 4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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 is CCC(=O)c1c2c(c(C(c3c4c(c(C(C)=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)-(2,2,6,6-tetramethyl-8-propanoyl-[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?

The InChIKey is ZKBNDUWJWCXYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O4S12/c1-15-17(45)19-27-31(54-40(7,8)50-27)22(32-28(19)51-41(9,10)55-32)20(21-29-25(48-38(3,4)52-29)18(16(2)44)26-30(21)53-39(5,6)49-26)23-33-35(58-42(11,12)56-33)24(37(46)47)36-34(23)57-43(13,14)59-36/h20H,15H2,1-14H3,(H,46,47).

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)-(2,2,6,6-tetramethyl-8-propanoyl-[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?

4-[(8-acetyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)-(2,2,6,6-tetramethyl-8-propanoyl-[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 has a molecular weight of 1011.64 g/mol, XLogP of 16.96, 7 rotatable bonds, 1 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)-(2,2,6,6-tetramethyl-8-propanoyl-[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 is sourced from PubChem (CID 167507353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).