3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C47H46N2S28 — CID 101192299

About 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 101192299) has the molecular formula C47H46N2S28 and a molecular weight of 1536.77 g/mol. Its IUPAC name is 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 101192299
• Molecular Formula: C47H46N2S28
• Molecular Weight: 1536.77 g/mol
• Exact Mass: 1533.58
• IUPAC Name: 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• SMILES: CC1=C(C)SC(=C2SC(SCCCSC3=C(SCCCSC4=C(SCCC#N)SC(=C5SC6=C(SCCS6)S5)S4)SC(=C4SC(C)=C(C)S4)S3)=C(SCCCSC3=C(SCCC#N)SC(=C4SC5=C(SCCS5)S4)S3)S2)S1
• InChI: InChI=1S/C47H46N2S28/c1-24-25(2)63-40(62-24)42-66-32(54-16-7-14-52-30-28(50-12-5-10-48)70-44(72-30)46-74-36-37(75-46)59-21-20-58-36)34(68-42)56-18-9-19-57-35-33(67-43(69-35)41-64-26(3)27(4)65-41)55-17-8-15-53-31-29(51-13-6-11-49)71-45(73-31)47-76-38-39(77-47)61-23-22-60-38/h5-9,12-23H2,1-4H3
• InChIKey: RXNHNGMKMLWYEM-UHFFFAOYSA-N
• XLogP: 26.42
• TPSA: 47.58 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.77
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The IUPAC name of 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 101192299) is 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

What is the SMILES notation for 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The canonical SMILES for 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is CC1=C(C)SC(=C2SC(SCCCSC3=C(SCCCSC4=C(SCCC#N)SC(=C5SC6=C(SCCS6)S5)S4)SC(=C4SC(C)=C(C)S4)S3)=C(SCCCSC3=C(SCCC#N)SC(=C4SC5=C(SCCS5)S4)S3)S2)S1.

What is the InChIKey of 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The InChIKey is RXNHNGMKMLWYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2S28/c1-24-25(2)63-40(62-24)42-66-32(54-16-7-14-52-30-28(50-12-5-10-48)70-44(72-30)46-74-36-37(75-46)59-21-20-58-36)34(68-42)56-18-9-19-57-35-33(67-43(69-35)41-64-26(3)27(4)65-41)55-17-8-15-53-31-29(51-13-6-11-49)71-45(73-31)47-76-38-39(77-47)61-23-22-60-38/h5-9,12-23H2,1-4H3.

What are the key properties of 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 1536.77 g/mol, XLogP of 26.42, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-[[5-[3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 101192299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).