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

C46H22S20 — CID 102347428

About 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

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 (PubChem CID 102347428) has the molecular formula C46H22S20 and a molecular weight of 1216.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 102347428
• Molecular Formula: C46H22S20
• Molecular Weight: 1216.02 g/mol
• Exact Mass: 1213.61
• IUPAC Name: 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
• SMILES: CSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(S2)SC(=C2C(=C5Sc6ccccc6S5)C(=C5Sc6ccccc6S5)C(=C5Sc6ccccc6S5)C2=C2Sc5ccccc5S2)S4)S3)S1
• InChI: InChI=1S/C46H22S20/c1-47-37-38(48-2)60-41(59-37)42-63-45-46(64-42)66-44(65-45)43-61-39-40(62-43)58-36(57-39)31-29(34-53-23-15-7-8-16-24(23)54-34)27(32-49-19-11-3-4-12-20(19)50-32)28(33-51-21-13-5-6-14-22(21)52-33)30(31)35-55-25-17-9-10-18-26(25)56-35/h3-18H,1-2H3
• InChIKey: ZLPHFPYIVKTXOQ-UHFFFAOYSA-N
• XLogP: 22.41
• TPSA: 0.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.02
LogP ≤ 5	22.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(S2)SC(=C2C(=C5Sc6ccccc6S5)C(=C5Sc6ccccc6S5)C(=C5Sc6ccccc6S5)C2=C2Sc5ccccc5S2)S4)S3)S1.

What is the InChIKey of 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?

The InChIKey is ZLPHFPYIVKTXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22S20/c1-47-37-38(48-2)60-41(59-37)42-63-45-46(64-42)66-44(65-45)43-61-39-40(62-43)58-36(57-39)31-29(34-53-23-15-7-8-16-24(23)54-34)27(32-49-19-11-3-4-12-20(19)50-32)28(33-51-21-13-5-6-14-22(21)52-33)30(31)35-55-25-17-9-10-18-26(25)56-35/h3-18H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1216.02 g/mol, XLogP of 22.41, 2 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 102347428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).