trisodium;4-[bis(8-carboxylato-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-carboxylate

C40H37Na3O6S12 — CID 11029538

IUPACtrisodium;4-[bis(8-carboxylato-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-carboxylate
SMILESCC1(C)Sc2c(c(C(c3c4c(c(C(=O)[O-])c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(=O)[O-])c5c3SC(C)(C)S5)SC(C)(C)S4)c3c(c2C(=O)[O-])SC(C)(C)S3)S1.[Na+].[Na+].[Na+]
InChIInChI=1S/C40H40O6S12.3Na/c1-35(2)47-20-14(21-27(54-36(3,4)48-21)17(32(41)42)26(20)53-35)13(15-22-28(55-37(5,6)49-22)18(33(43)44)29-23(15)50-38(7,8)56-29)16-24-30(57-39(9,10)51-24)19(34(45)46)31-25(16)52-40(11,12)58-31;;;/h13H,1-12H3,(H,41,42)(H,43,44)(H,45,46);;;/q;3*+1/p-3
InChIKeyUHJXGEHCXRJTMS-UHFFFAOYSA-K
MW1067.50 g/mol
LogP2.57
Rot. Bonds6

About trisodium;4-[bis(8-carboxylato-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-carboxylate

trisodium;4-[bis(8-carboxylato-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-carboxylate (PubChem CID 11029538) has the molecular formula C40H37Na3O6S12 and a molecular weight of 1067.50 g/mol. Its IUPAC name is trisodium;4-[bis(8-carboxylato-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-carboxylate.

Molecular Properties

Compound Nametrisodium;4-[bis(8-carboxylato-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-carboxylate
PubChem CID11029538
Molecular FormulaC40H37Na3O6S12
Molecular Weight1067.50 g/mol
Exact Mass1065.89
IUPAC Nametrisodium;4-[bis(8-carboxylato-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-carboxylate
SMILESCC1(C)Sc2c(c(C(c3c4c(c(C(=O)[O-])c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(=O)[O-])c5c3SC(C)(C)S5)SC(C)(C)S4)c3c(c2C(=O)[O-])SC(C)(C)S3)S1.[Na+].[Na+].[Na+]
InChIInChI=1S/C40H40O6S12.3Na/c1-35(2)47-20-14(21-27(54-36(3,4)48-21)17(32(41)42)26(20)53-35)13(15-22-28(55-37(5,6)49-22)18(33(43)44)29-23(15)50-38(7,8)56-29)16-24-30(57-39(9,10)51-24)19(34(45)46)31-25(16)52-40(11,12)58-31;;;/h13H,1-12H3,(H,41,42)(H,43,44)(H,45,46);;;/q;3*+1/p-3
InChIKeyUHJXGEHCXRJTMS-UHFFFAOYSA-K
XLogP2.57
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.50
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;4-[bis(8-carboxylato-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-carboxylate?
The IUPAC name of trisodium;4-[bis(8-carboxylato-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-carboxylate (CID 11029538) is trisodium;4-[bis(8-carboxylato-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-carboxylate.
What is the SMILES notation for trisodium;4-[bis(8-carboxylato-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-carboxylate?
The canonical SMILES for trisodium;4-[bis(8-carboxylato-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-carboxylate is CC1(C)Sc2c(c(C(c3c4c(c(C(=O)[O-])c5c3SC(C)(C)S5)SC(C)(C)S4)c3c4c(c(C(=O)[O-])c5c3SC(C)(C)S5)SC(C)(C)S4)c3c(c2C(=O)[O-])SC(C)(C)S3)S1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[bis(8-carboxylato-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-carboxylate?
The InChIKey is UHJXGEHCXRJTMS-UHFFFAOYSA-K. The full InChI is InChI=1S/C40H40O6S12.3Na/c1-35(2)47-20-14(21-27(54-36(3,4)48-21)17(32(41)42)26(20)53-35)13(15-22-28(55-37(5,6)49-22)18(33(43)44)29-23(15)50-38(7,8)56-29)16-24-30(57-39(9,10)51-24)19(34(45)46)31-25(16)52-40(11,12)58-31;;;/h13H,1-12H3,(H,41,42)(H,43,44)(H,45,46);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[bis(8-carboxylato-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-carboxylate?
trisodium;4-[bis(8-carboxylato-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-carboxylate has a molecular weight of 1067.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[bis(8-carboxylato-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-carboxylate is sourced from PubChem (CID 11029538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).