2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole

C40H20S10 — CID 102260692

IUPAC2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2
InChIInChI=1S/C40H20S10/c1-2-12-22-21(11-1)41-36(42-22)31-32(37-43-23-13-3-4-14-24(23)44-37)34(39-47-27-17-7-8-18-28(27)48-39)35(40-49-29-19-9-10-20-30(29)50-40)33(31)38-45-25-15-5-6-16-26(25)46-38/h1-20H
InChIKeyXOHSRLVCPIAAJF-UHFFFAOYSA-N
MW821.27 g/mol
LogP15.55
Rot. Bonds

About 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole

2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole (PubChem CID 102260692) has the molecular formula C40H20S10 and a molecular weight of 821.27 g/mol. Its IUPAC name is 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
PubChem CID102260692
Molecular FormulaC40H20S10
Molecular Weight821.27 g/mol
Exact Mass819.88
IUPAC Name2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2
InChIInChI=1S/C40H20S10/c1-2-12-22-21(11-1)41-36(42-22)31-32(37-43-23-13-3-4-14-24(23)44-37)34(39-47-27-17-7-8-18-28(27)48-39)35(40-49-29-19-9-10-20-30(29)50-40)33(31)38-45-25-15-5-6-16-26(25)46-38/h1-20H
InChIKeyXOHSRLVCPIAAJF-UHFFFAOYSA-N
XLogP15.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.27
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 102098071
2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[5-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole
CID 102347428
CID 160621349
CID 160621349
2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole
CID 132511239
2-(1,3-dithiol-2-ylidene)-1,3-benzodithiole
CID 11021453
4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione
CID 155329829
2-[2,3,4,5-tetrakis(1,3-benzodithiol-3-ium-2-yl)cyclopenta-2,4-dien-1-ylidene]-1,3-benzodithiole
CID 102360532
dihydroxy(oxo)phosphanium;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 175079585
2-cyclohexylidene-1,3-benzodithiole
CID 10243140
hexafluoroantimony(1-);thianthrene
CID 175165503
2-(2-cyclopentylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-benzodithiole
CID 10644460
dipotassium;2-(1,3-benzodithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 16750685

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole?
The IUPAC name of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole (CID 102260692) is 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole is c1ccc2c(c1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2.
What is the InChIKey of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole?
The InChIKey is XOHSRLVCPIAAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20S10/c1-2-12-22-21(11-1)41-36(42-22)31-32(37-43-23-13-3-4-14-24(23)44-37)34(39-47-27-17-7-8-18-28(27)48-39)35(40-49-29-19-9-10-20-30(29)50-40)33(31)38-45-25-15-5-6-16-26(25)46-38/h1-20H.
What are the key properties of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole?
2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole has a molecular weight of 821.27 g/mol, XLogP of 15.55, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole is sourced from PubChem (CID 102260692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).