29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione

C40H38O8S8 — CID 10819558

IUPAC29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione
SMILESCSC1=C(SC)SC(=c2c3ccc4cc3c(=C3SC(SC)=C(SC)S3)c3ccc(cc23)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCO4)S1
InChIInChI=1S/C40H38O8S8/c1-49-37-38(50-2)54-35(53-37)31-27-11-9-26-22-30(27)32(36-55-39(51-3)40(52-4)56-36)28-12-10-25(21-29(28)31)45-17-13-43-15-19-47-33(41)23-5-7-24(8-6-23)34(42)48-20-16-44-14-18-46-26/h5-12,21-22H,13-20H2,1-4H3
InChIKeyHBASSNXOSXLLES-UHFFFAOYSA-N
MW903.27 g/mol
LogP9.61
Rot. Bonds4

About 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione

29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione (PubChem CID 10819558) has the molecular formula C40H38O8S8 and a molecular weight of 903.27 g/mol. Its IUPAC name is 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione.

Molecular Properties

Compound Name29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione
PubChem CID10819558
Molecular FormulaC40H38O8S8
Molecular Weight903.27 g/mol
Exact Mass902.03
IUPAC Name29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione
SMILESCSC1=C(SC)SC(=c2c3ccc4cc3c(=C3SC(SC)=C(SC)S3)c3ccc(cc23)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCO4)S1
InChIInChI=1S/C40H38O8S8/c1-49-37-38(50-2)54-35(53-37)31-27-11-9-26-22-30(27)32(36-55-39(51-3)40(52-4)56-36)28-12-10-25(21-29(28)31)45-17-13-43-15-19-47-33(41)23-5-7-24(8-6-23)34(42)48-20-16-44-14-18-46-26/h5-12,21-22H,13-20H2,1-4H3
InChIKeyHBASSNXOSXLLES-UHFFFAOYSA-N
XLogP9.61
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.27
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione?
The IUPAC name of 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione (CID 10819558) is 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione.
What is the SMILES notation for 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione?
The canonical SMILES for 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione is CSC1=C(SC)SC(=c2c3ccc4cc3c(=C3SC(SC)=C(SC)S3)c3ccc(cc23)OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCO4)S1.
What is the InChIKey of 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione?
The InChIKey is HBASSNXOSXLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O8S8/c1-49-37-38(50-2)54-35(53-37)31-27-11-9-26-22-30(27)32(36-55-39(51-3)40(52-4)56-36)28-12-10-25(21-29(28)31)45-17-13-43-15-19-47-33(41)23-5-7-24(8-6-23)34(42)48-20-16-44-14-18-46-26/h5-12,21-22H,13-20H2,1-4H3.
What are the key properties of 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione?
29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione has a molecular weight of 903.27 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 29,31-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione is sourced from PubChem (CID 10819558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).