2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile

C44H30F3N5O2S3 — CID 167059577

About 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile (PubChem CID 167059577) has the molecular formula C44H30F3N5O2S3 and a molecular weight of 813.95 g/mol. Its IUPAC name is 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile
• PubChem CID: 167059577
• Molecular Formula: C44H30F3N5O2S3
• Molecular Weight: 813.95 g/mol
• Exact Mass: 813.15
• IUPAC Name: 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile
• SMILES: C/C=C1/C(=C(C#N)C#N)/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\C(=O)C7=CCC(CC(F)(F)F)C=C7C6=C(C#N)C#N)sc54)c3C23CCCCC3)C(=O)/C1=C/NC
• InChI: InChI=1S/C44H30F3N5O2S3/c1-3-27-32(21-52-2)39(54)30(35(27)23(17-48)18-49)12-25-13-33-37(43(25)9-5-4-6-10-43)41-42(56-33)40-34(57-41)15-26(55-40)14-31-36(24(19-50)20-51)29-11-22(16-44(45,46)47)7-8-28(29)38(31)53/h3,8,11-15,21-22,52H,4-7,9-10,16H2,1-2H3/b27-3+,30-12-,31-14-,32-21+
• InChIKey: PWRFBXMZUKFRNS-BMSGFCDMSA-N
• XLogP: 10.81
• TPSA: 141.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.95
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile (CID 167059577) is 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile is C/C=C1/C(=C(C#N)C#N)/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\C(=O)C7=CCC(CC(F)(F)F)C=C7C6=C(C#N)C#N)sc54)c3C23CCCCC3)C(=O)/C1=C/NC.

What is the InChIKey of 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile?

The InChIKey is PWRFBXMZUKFRNS-BMSGFCDMSA-N. The full InChI is InChI=1S/C44H30F3N5O2S3/c1-3-27-32(21-52-2)39(54)30(35(27)23(17-48)18-49)12-25-13-33-37(43(25)9-5-4-6-10-43)41-42(56-33)40-34(57-41)15-26(55-40)14-31-36(24(19-50)20-51)29-11-22(16-44(45,46)47)7-8-28(29)38(31)53/h3,8,11-15,21-22,52H,4-7,9-10,16H2,1-2H3/b27-3+,30-12-,31-14-,32-21+.

What are the key properties of 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile has a molecular weight of 813.95 g/mol, XLogP of 10.81, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[11-[(Z)-[(3Z,4E)-2-(dicyanomethylidene)-3-ethylidene-4-(methylaminomethylidene)-5-oxocyclopentylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]methylidene]-3-oxo-6-(2,2,2-trifluoroethyl)-5,6-dihydroinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 167059577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).