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]benzodithiole-8-carboxylic acid;ethane

C46H56O4S12 — CID 167507351

IUPAC4-[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]benzodithiole-8-carboxylic acid;ethane
SMILESCC.CC.CC(=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
InChIInChI=1S/C42H44O4S12.2C2H6/c1-15(43)17-24-28(51-37(3,4)47-24)20(29-25(17)48-38(5,6)52-29)19(21-30-26(49-39(7,8)53-30)18(16(2)44)27-31(21)54-40(9,10)50-27)22-32-34(57-41(11,12)55-32)23(36(45)46)35-33(22)56-42(13,14)58-35;2*1-2/h19H,1-14H3,(H,45,46);2*1-2H3
InChIKeyBKWYHYVUNYYHQU-UHFFFAOYSA-N
MW1057.75 g/mol
LogP18.63
Rot. Bonds6

About 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]benzodithiole-8-carboxylic acid;ethane

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]benzodithiole-8-carboxylic acid;ethane (PubChem CID 167507351) has the molecular formula C46H56O4S12 and a molecular weight of 1057.75 g/mol. Its IUPAC name is 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]benzodithiole-8-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[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]benzodithiole-8-carboxylic acid;ethane
PubChem CID167507351
Molecular FormulaC46H56O4S12
Molecular Weight1057.75 g/mol
Exact Mass1056.08
IUPAC Name4-[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]benzodithiole-8-carboxylic acid;ethane
SMILESCC.CC.CC(=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
InChIInChI=1S/C42H44O4S12.2C2H6/c1-15(43)17-24-28(51-37(3,4)47-24)20(29-25(17)48-38(5,6)52-29)19(21-30-26(49-39(7,8)53-30)18(16(2)44)27-31(21)54-40(9,10)50-27)22-32-34(57-41(11,12)55-32)23(36(45)46)35-33(22)56-42(13,14)58-35;2*1-2/h19H,1-14H3,(H,45,46);2*1-2H3
InChIKeyBKWYHYVUNYYHQU-UHFFFAOYSA-N
XLogP18.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.75
LogP ≤ 518.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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]benzodithiole-8-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzodithiole-8-carboxylic acid;ethane?
The IUPAC name of 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]benzodithiole-8-carboxylic acid;ethane (CID 167507351) is 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]benzodithiole-8-carboxylic acid;ethane.
What is the SMILES notation for 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]benzodithiole-8-carboxylic acid;ethane?
The canonical SMILES for 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]benzodithiole-8-carboxylic acid;ethane is CC.CC.CC(=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-[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]benzodithiole-8-carboxylic acid;ethane?
The InChIKey is BKWYHYVUNYYHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O4S12.2C2H6/c1-15(43)17-24-28(51-37(3,4)47-24)20(29-25(17)48-38(5,6)52-29)19(21-30-26(49-39(7,8)53-30)18(16(2)44)27-31(21)54-40(9,10)50-27)22-32-34(57-41(11,12)55-32)23(36(45)46)35-33(22)56-42(13,14)58-35;2*1-2/h19H,1-14H3,(H,45,46);2*1-2H3.
What are the key properties of 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]benzodithiole-8-carboxylic acid;ethane?
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]benzodithiole-8-carboxylic acid;ethane has a molecular weight of 1057.75 g/mol, XLogP of 18.63, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzodithiole-8-carboxylic acid;ethane is sourced from PubChem (CID 167507351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).