1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone

C43H46O3S12 — CID 167507369

About 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone

1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone (PubChem CID 167507369) has the molecular formula C43H46O3S12 and a molecular weight of 995.64 g/mol. Its IUPAC name is 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone
• PubChem CID: 167507369
• Molecular Formula: C43H46O3S12
• Molecular Weight: 995.64 g/mol
• Exact Mass: 994.01
• IUPAC Name: 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone
• SMILES: CC(=O)c1c2c(c(C(c3c4c(c(C(C)=O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(C)=O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2
• InChI: InChI=1S/C43H46O3S12/c1-16(44)19-26-32(53-38(4,5)47-26)23(33-27(19)48-39(6,7)54-33)22(24-34-28(49-40(8,9)55-34)20(17(2)45)29-35(24)56-41(10,11)50-29)25-36-30(51-42(12,13)57-36)21(18(3)46)31-37(25)58-43(14,15)52-31/h22H,1-15H3
• InChIKey: WPAXZHCWNLRONG-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 51.21 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.64
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	0
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 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone?

The IUPAC name of 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone (CID 167507369) is 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone.

What is the SMILES notation for 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone?

The canonical SMILES for 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone is CC(=O)c1c2c(c(C(c3c4c(c(C(C)=O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(C)=O)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2.

What is the InChIKey of 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone?

The InChIKey is WPAXZHCWNLRONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O3S12/c1-16(44)19-26-32(53-38(4,5)47-26)23(33-27(19)48-39(6,7)54-33)22(24-34-28(49-40(8,9)55-34)20(17(2)45)29-35(24)56-41(10,11)50-29)25-36-30(51-42(12,13)57-36)21(18(3)46)31-37(25)58-43(14,15)52-31/h22H,1-15H3.

What are the key properties of 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone?

1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone has a molecular weight of 995.64 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[bis(8-acetyl-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]benzodithiol-8-yl]ethanone is sourced from PubChem (CID 167507369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).