bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane

C124H79F6N13O6S6 — CID 164964213

IUPACbis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane
SMILESC#CC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21.C#CC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21.CC.CC(F)(F)F.CCC(C)Cn1c2cc(/C=C3\C(=O)c4cc(F)c(C)cc4C3=C(C#N)C#N)sc2c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc21
InChIInChI=1S/C40H22F3N5O2S2.2C40H24N4O2S2.C2H3F3.C2H6/c1-4-18(2)17-48-33-8-22(6-28-35(20(13-44)14-45)24-5-19(3)30(41)11-26(24)37(28)49)51-39(33)40-34(48)9-23(52-40)7-29-36(21(15-46)16-47)25-10-31(42)32(43)12-27(25)38(29)50;2*1-4-22(3)21-44-33-16-25(14-31-35(23(5-2)18-41)27-10-6-8-12-29(27)37(31)45)47-39(33)40-34(44)17-26(48-40)15-32-36(24(19-42)20-43)28-11-7-9-13-30(28)38(32)46;1-2(3,4)5;1-2/h5-12,18H,4,17H2,1-3H3;2*2,6-17,22H,4,21H2,1,3H3;1H3;1-2H3/b28-6-,29-7-;2*31-14-,32-15-,35-23?;;
InChIKeyCGFNPTSLSAEYFM-RJNANUFISA-N
MW2153.47 g/mol
LogP30.91
Rot. Bonds15

About bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane

bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane (PubChem CID 164964213) has the molecular formula C124H79F6N13O6S6 and a molecular weight of 2153.47 g/mol. Its IUPAC name is bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane.

Molecular Properties

Compound Namebis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane
PubChem CID164964213
Molecular FormulaC124H79F6N13O6S6
Molecular Weight2153.47 g/mol
Exact Mass2151.45
IUPAC Namebis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane
SMILESC#CC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21.C#CC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21.CC.CC(F)(F)F.CCC(C)Cn1c2cc(/C=C3\C(=O)c4cc(F)c(C)cc4C3=C(C#N)C#N)sc2c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc21
InChIInChI=1S/C40H22F3N5O2S2.2C40H24N4O2S2.C2H3F3.C2H6/c1-4-18(2)17-48-33-8-22(6-28-35(20(13-44)14-45)24-5-19(3)30(41)11-26(24)37(28)49)51-39(33)40-34(48)9-23(52-40)7-29-36(21(15-46)16-47)25-10-31(42)32(43)12-27(25)38(29)50;2*1-4-22(3)21-44-33-16-25(14-31-35(23(5-2)18-41)27-10-6-8-12-29(27)37(31)45)47-39(33)40-34(44)17-26(48-40)15-32-36(24(19-42)20-43)28-11-7-9-13-30(28)38(32)46;1-2(3,4)5;1-2/h5-12,18H,4,17H2,1-3H3;2*2,6-17,22H,4,21H2,1,3H3;1H3;1-2H3/b28-6-,29-7-;2*31-14-,32-15-,35-23?;;
InChIKeyCGFNPTSLSAEYFM-RJNANUFISA-N
XLogP30.91
TPSA355.11 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002153.47
LogP ≤ 530.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane?
The IUPAC name of bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane (CID 164964213) is bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane.
What is the SMILES notation for bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane?
The canonical SMILES for bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane is C#CC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21.C#CC(C#N)=C1/C(=C/c2cc3c(s2)c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2n3CC(C)CC)C(=O)c2ccccc21.CC.CC(F)(F)F.CCC(C)Cn1c2cc(/C=C3\C(=O)c4cc(F)c(C)cc4C3=C(C#N)C#N)sc2c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)cc21.
What is the InChIKey of bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane?
The InChIKey is CGFNPTSLSAEYFM-RJNANUFISA-N. The full InChI is InChI=1S/C40H22F3N5O2S2.2C40H24N4O2S2.C2H3F3.C2H6/c1-4-18(2)17-48-33-8-22(6-28-35(20(13-44)14-45)24-5-19(3)30(41)11-26(24)37(28)49)51-39(33)40-34(48)9-23(52-40)7-29-36(21(15-46)16-47)25-10-31(42)32(43)12-27(25)38(29)50;2*1-4-22(3)21-44-33-16-25(14-31-35(23(5-2)18-41)27-10-6-8-12-29(27)37(31)45)47-39(33)40-34(44)17-26(48-40)15-32-36(24(19-42)20-43)28-11-7-9-13-30(28)38(32)46;1-2(3,4)5;1-2/h5-12,18H,4,17H2,1-3H3;2*2,6-17,22H,4,21H2,1,3H3;1H3;1-2H3/b28-6-,29-7-;2*31-14-,32-15-,35-23?;;.
What are the key properties of bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane?
bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane has a molecular weight of 2153.47 g/mol, XLogP of 30.91, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile);2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]-7-(2-methylbutyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 164964213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).