2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile

C36H8F4N8S4 — CID 88562376

IUPAC2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
SMILESCC1c2cc(-c3cc4c(s3)C(=C(C#N)C#N)C(F)(F)C4=C(C#N)C#N)sc2-c2sc(-c3cc4c(s3)C(=C(C#N)C#N)C(F)(F)C4=C(C#N)C#N)cc21
InChIInChI=1S/C36H8F4N8S4/c1-14-19-2-23(25-4-21-27(15(6-41)7-42)35(37,38)29(31(21)49-25)17(10-45)11-46)51-33(19)34-20(14)3-24(52-34)26-5-22-28(16(8-43)9-44)36(39,40)30(32(22)50-26)18(12-47)13-48/h2-5,14H,1H3
InChIKeyPWBJHCHDQWMPJO-UHFFFAOYSA-N
MW756.78 g/mol
LogP9.90
Rot. Bonds2

About 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile

2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile (PubChem CID 88562376) has the molecular formula C36H8F4N8S4 and a molecular weight of 756.78 g/mol. Its IUPAC name is 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
PubChem CID88562376
Molecular FormulaC36H8F4N8S4
Molecular Weight756.78 g/mol
Exact Mass755.97
IUPAC Name2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
SMILESCC1c2cc(-c3cc4c(s3)C(=C(C#N)C#N)C(F)(F)C4=C(C#N)C#N)sc2-c2sc(-c3cc4c(s3)C(=C(C#N)C#N)C(F)(F)C4=C(C#N)C#N)cc21
InChIInChI=1S/C36H8F4N8S4/c1-14-19-2-23(25-4-21-27(15(6-41)7-42)35(37,38)29(31(21)49-25)17(10-45)11-46)51-33(19)34-20(14)3-24(52-34)26-5-22-28(16(8-43)9-44)36(39,40)30(32(22)50-26)18(12-47)13-48/h2-5,14H,1H3
InChIKeyPWBJHCHDQWMPJO-UHFFFAOYSA-N
XLogP9.90
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.78
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile (CID 88562376) is 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile is CC1c2cc(-c3cc4c(s3)C(=C(C#N)C#N)C(F)(F)C4=C(C#N)C#N)sc2-c2sc(-c3cc4c(s3)C(=C(C#N)C#N)C(F)(F)C4=C(C#N)C#N)cc21.
What is the InChIKey of 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile?
The InChIKey is PWBJHCHDQWMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F4N8S4/c1-14-19-2-23(25-4-21-27(15(6-41)7-42)35(37,38)29(31(21)49-25)17(10-45)11-46)51-33(19)34-20(14)3-24(52-34)26-5-22-28(16(8-43)9-44)36(39,40)30(32(22)50-26)18(12-47)13-48/h2-5,14H,1H3.
What are the key properties of 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile?
2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile has a molecular weight of 756.78 g/mol, XLogP of 9.90, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[10-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-7-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile is sourced from PubChem (CID 88562376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).