1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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

C49H58O3S12 — CID 172537332

IUPAC1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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
SMILESCC(C)C(=O)c1c2c(c(C(c3c4c(c(C(=O)C(C)C)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/C49H58O3S12/c1-19(2)29(50)26-38-32(53-44(7,8)59-38)23(33-39(26)60-45(9,10)54-33)22(24-34-40(61-46(11,12)55-34)27(30(51)20(3)4)41-35(24)56-47(13,14)62-41)25-36-42(63-48(15,16)57-36)28(31(52)21(5)6)43-37(25)58-49(17,18)64-43/h19-22H,1-18H3
InChIKeyYXPDYBNROREULS-UHFFFAOYSA-N
MW1079.80 g/mol
LogP18.99
Rot. Bonds9

About 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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

1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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 (PubChem CID 172537332) has the molecular formula C49H58O3S12 and a molecular weight of 1079.80 g/mol. Its IUPAC name is 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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.

Molecular Properties

Compound Name1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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
PubChem CID172537332
Molecular FormulaC49H58O3S12
Molecular Weight1079.80 g/mol
Exact Mass1078.10
IUPAC Name1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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
SMILESCC(C)C(=O)c1c2c(c(C(c3c4c(c(C(=O)C(C)C)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/C49H58O3S12/c1-19(2)29(50)26-38-32(53-44(7,8)59-38)23(33-39(26)60-45(9,10)54-33)22(24-34-40(61-46(11,12)55-34)27(30(51)20(3)4)41-35(24)56-47(13,14)62-41)25-36-42(63-48(15,16)57-36)28(31(52)21(5)6)43-37(25)58-49(17,18)64-43/h19-22H,1-18H3
InChIKeyYXPDYBNROREULS-UHFFFAOYSA-N
XLogP18.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.80
LogP ≤ 518.99
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[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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?
The IUPAC name of 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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 (CID 172537332) is 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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.
What is the SMILES notation for 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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?
The canonical SMILES for 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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 is CC(C)C(=O)c1c2c(c(C(c3c4c(c(C(=O)C(C)C)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[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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?
The InChIKey is YXPDYBNROREULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58O3S12/c1-19(2)29(50)26-38-32(53-44(7,8)59-38)23(33-39(26)60-45(9,10)54-33)22(24-34-40(61-46(11,12)55-34)27(30(51)20(3)4)41-35(24)56-47(13,14)62-41)25-36-42(63-48(15,16)57-36)28(31(52)21(5)6)43-37(25)58-49(17,18)64-43/h19-22H,1-18H3.
What are the key properties of 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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?
1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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 has a molecular weight of 1079.80 g/mol, XLogP of 18.99, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis[2,2,6,6-tetramethyl-8-(2-methylpropanoyl)-[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 is sourced from PubChem (CID 172537332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).