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]-2-methylpropan-1-one;ethane

C49H62O3S12 — CID 167507342

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]-2-methylpropan-1-one;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)C(C)C)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2
InChIInChI=1S/C45H50O3S12.2C2H6/c1-17(2)27(48)26-38-36(57-44(13,14)59-38)25(37-39(26)60-45(15,16)58-37)22(23-32-28(49-40(5,6)53-32)20(18(3)46)29-33(23)54-41(7,8)50-29)24-34-30(51-42(9,10)55-34)21(19(4)47)31-35(24)56-43(11,12)52-31;2*1-2/h17,22H,1-16H3;2*1-2H3
InChIKeyMBAXLYDXQJATME-UHFFFAOYSA-N
MW1083.84 g/mol
LogP19.77
Rot. Bonds7

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]-2-methylpropan-1-one;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]-2-methylpropan-1-one;ethane (PubChem CID 167507342) has the molecular formula C49H62O3S12 and a molecular weight of 1083.84 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]-2-methylpropan-1-one;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]-2-methylpropan-1-one;ethane
PubChem CID167507342
Molecular FormulaC49H62O3S12
Molecular Weight1083.84 g/mol
Exact Mass1082.13
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]-2-methylpropan-1-one;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)C(C)C)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1SC(C)(C)S3)SC(C)(C)S2
InChIInChI=1S/C45H50O3S12.2C2H6/c1-17(2)27(48)26-38-36(57-44(13,14)59-38)25(37-39(26)60-45(15,16)58-37)22(23-32-28(49-40(5,6)53-32)20(18(3)46)29-33(23)54-41(7,8)50-29)24-34-30(51-42(9,10)55-34)21(19(4)47)31-35(24)56-43(11,12)52-31;2*1-2/h17,22H,1-16H3;2*1-2H3
InChIKeyMBAXLYDXQJATME-UHFFFAOYSA-N
XLogP19.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.84
LogP ≤ 519.77
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]-2-methylpropan-1-one;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]-2-methylpropan-1-one;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]-2-methylpropan-1-one;ethane (CID 167507342) 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]-2-methylpropan-1-one;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]-2-methylpropan-1-one;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]-2-methylpropan-1-one;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)C(C)C)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]-2-methylpropan-1-one;ethane?
The InChIKey is MBAXLYDXQJATME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50O3S12.2C2H6/c1-17(2)27(48)26-38-36(57-44(13,14)59-38)25(37-39(26)60-45(15,16)58-37)22(23-32-28(49-40(5,6)53-32)20(18(3)46)29-33(23)54-41(7,8)50-29)24-34-30(51-42(9,10)55-34)21(19(4)47)31-35(24)56-43(11,12)52-31;2*1-2/h17,22H,1-16H3;2*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]-2-methylpropan-1-one;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]-2-methylpropan-1-one;ethane has a molecular weight of 1083.84 g/mol, XLogP of 19.77, 7 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]-2-methylpropan-1-one;ethane is sourced from PubChem (CID 167507342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).