(6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile

C47H25N5O4S2 — CID 164951313

IUPAC(6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile
SMILESCC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc21)C(C)(C)c1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)nc3C2=O)sc14
InChIInChI=1S/C47H25N5O4S2/c1-46(2)34-10-21-6-30-35(47(3,4)37-15-26(58-45(30)37)13-33-42(55)31-9-24(18-50)38(19-51)52-39(31)43(33)56)11-20(21)5-29(34)44-36(46)14-25(57-44)12-32-40(53)27-7-22(16-48)23(17-49)8-28(27)41(32)54/h5-15,20-21H,1-4H3/b33-13+
InChIKeyWPIQUOCROYQXIX-IIHBXENTSA-N
MW787.88 g/mol
LogP8.78
Rot. Bonds2

About (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile

(6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile (PubChem CID 164951313) has the molecular formula C47H25N5O4S2 and a molecular weight of 787.88 g/mol. Its IUPAC name is (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile.

Molecular Properties

Compound Name(6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile
PubChem CID164951313
Molecular FormulaC47H25N5O4S2
Molecular Weight787.88 g/mol
Exact Mass787.13
IUPAC Name(6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile
SMILESCC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc21)C(C)(C)c1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)nc3C2=O)sc14
InChIInChI=1S/C47H25N5O4S2/c1-46(2)34-10-21-6-30-35(47(3,4)37-15-26(58-45(30)37)13-33-42(55)31-9-24(18-50)38(19-51)52-39(31)43(33)56)11-20(21)5-29(34)44-36(46)14-25(57-44)12-32-40(53)27-7-22(16-48)23(17-49)8-28(27)41(32)54/h5-15,20-21H,1-4H3/b33-13+
InChIKeyWPIQUOCROYQXIX-IIHBXENTSA-N
XLogP8.78
TPSA176.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.88
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile?
The IUPAC name of (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile (CID 164951313) is (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile.
What is the SMILES notation for (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile?
The canonical SMILES for (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile is CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc21)C(C)(C)c1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)nc3C2=O)sc14.
What is the InChIKey of (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile?
The InChIKey is WPIQUOCROYQXIX-IIHBXENTSA-N. The full InChI is InChI=1S/C47H25N5O4S2/c1-46(2)34-10-21-6-30-35(47(3,4)37-15-26(58-45(30)37)13-33-42(55)31-9-24(18-50)38(19-51)52-39(31)43(33)56)11-20(21)5-29(34)44-36(46)14-25(57-44)12-32-40(53)27-7-22(16-48)23(17-49)8-28(27)41(32)54/h5-15,20-21H,1-4H3/b33-13+.
What are the key properties of (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile?
(6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile has a molecular weight of 787.88 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[17-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]-5,7-dioxocyclopenta[b]pyridine-2,3-dicarbonitrile is sourced from PubChem (CID 164951313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).