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;ethane

C49H64O3S12 — CID 167507368

IUPAC1-[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;ethane
SMILESCC.CC.CC.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
InChIInChI=1S/C43H46O3S12.3C2H6/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;3*1-2/h22H,1-15H3;3*1-2H3
InChIKeyBSDDBGQAVGHONK-UHFFFAOYSA-N
MW1085.85 g/mol
LogP20.16
Rot. Bonds6

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;ethane

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;ethane (PubChem CID 167507368) has the molecular formula C49H64O3S12 and a molecular weight of 1085.85 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;ethane.

Molecular Properties

Compound Name1-[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;ethane
PubChem CID167507368
Molecular FormulaC49H64O3S12
Molecular Weight1085.85 g/mol
Exact Mass1084.15
IUPAC Name1-[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;ethane
SMILESCC.CC.CC.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
InChIInChI=1S/C43H46O3S12.3C2H6/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;3*1-2/h22H,1-15H3;3*1-2H3
InChIKeyBSDDBGQAVGHONK-UHFFFAOYSA-N
XLogP20.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.85
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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;ethane with MolForge

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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;ethane?
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;ethane (CID 167507368) 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;ethane.
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;ethane?
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;ethane is CC.CC.CC.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;ethane?
The InChIKey is BSDDBGQAVGHONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O3S12.3C2H6/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;3*1-2/h22H,1-15H3;3*1-2H3.
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;ethane?
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;ethane has a molecular weight of 1085.85 g/mol, XLogP of 20.16, 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;ethane is sourced from PubChem (CID 167507368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).