2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

C40H20N4O4S2 — CID 165006688

IUPAC2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
SMILESCC1(C)C(C=C2C(=O)c3cc(C#N)c(C#N)cc3C2=O)=Cc2sc3c4c(sc3c21)C=C(C=C1C(=O)c2cc(C#N)c(C#N)cc2C1=O)C4(C)C
InChIInChI=1S/C40H20N4O4S2/c1-39(2)21(9-27-33(45)23-5-17(13-41)18(14-42)6-24(23)34(27)46)11-29-31(39)37-38(49-29)32-30(50-37)12-22(40(32,3)4)10-28-35(47)25-7-19(15-43)20(16-44)8-26(25)36(28)48/h5-12H,1-4H3
InChIKeyPXKQBJXJYCPIDA-UHFFFAOYSA-N
MW684.76 g/mol
LogP7.81
Rot. Bonds2

About 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (PubChem CID 165006688) has the molecular formula C40H20N4O4S2 and a molecular weight of 684.76 g/mol. Its IUPAC name is 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
PubChem CID165006688
Molecular FormulaC40H20N4O4S2
Molecular Weight684.76 g/mol
Exact Mass684.09
IUPAC Name2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
SMILESCC1(C)C(C=C2C(=O)c3cc(C#N)c(C#N)cc3C2=O)=Cc2sc3c4c(sc3c21)C=C(C=C1C(=O)c2cc(C#N)c(C#N)cc2C1=O)C4(C)C
InChIInChI=1S/C40H20N4O4S2/c1-39(2)21(9-27-33(45)23-5-17(13-41)18(14-42)6-24(23)34(27)46)11-29-31(39)37-38(49-29)32-30(50-37)12-22(40(32,3)4)10-28-35(47)25-7-19(15-43)20(16-44)8-26(25)36(28)48/h5-12H,1-4H3
InChIKeyPXKQBJXJYCPIDA-UHFFFAOYSA-N
XLogP7.81
TPSA163.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.76
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The IUPAC name of 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (CID 165006688) is 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.
What is the SMILES notation for 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The canonical SMILES for 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is CC1(C)C(C=C2C(=O)c3cc(C#N)c(C#N)cc3C2=O)=Cc2sc3c4c(sc3c21)C=C(C=C1C(=O)c2cc(C#N)c(C#N)cc2C1=O)C4(C)C.
What is the InChIKey of 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The InChIKey is PXKQBJXJYCPIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N4O4S2/c1-39(2)21(9-27-33(45)23-5-17(13-41)18(14-42)6-24(23)34(27)46)11-29-31(39)37-38(49-29)32-30(50-37)12-22(40(32,3)4)10-28-35(47)25-7-19(15-43)20(16-44)8-26(25)36(28)48/h5-12H,1-4H3.
What are the key properties of 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile has a molecular weight of 684.76 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 165006688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).