2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

C42H20N4O4S3 — CID 165062235

IUPAC2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
SMILESCC1(C)C2=C(c3sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)sc12
InChIInChI=1S/C42H20N4O4S3/c1-41(2)29-11-21(9-27-34(47)23-5-17(13-43)18(14-44)6-24(23)35(27)48)51-38(29)31-32(41)40-33(42(31,3)4)39-30(53-40)12-22(52-39)10-28-36(49)25-7-19(15-45)20(16-46)8-26(25)37(28)50/h5-12H,1-4H3
InChIKeySXCXHKGRMWPSIY-UHFFFAOYSA-N
MW740.85 g/mol
LogP8.93
Rot. Bonds2

About 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (PubChem CID 165062235) has the molecular formula C42H20N4O4S3 and a molecular weight of 740.85 g/mol. Its IUPAC name is 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
PubChem CID165062235
Molecular FormulaC42H20N4O4S3
Molecular Weight740.85 g/mol
Exact Mass740.06
IUPAC Name2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
SMILESCC1(C)C2=C(c3sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)sc12
InChIInChI=1S/C42H20N4O4S3/c1-41(2)29-11-21(9-27-34(47)23-5-17(13-43)18(14-44)6-24(23)35(27)48)51-38(29)31-32(41)40-33(42(31,3)4)39-30(53-40)12-22(52-39)10-28-36(49)25-7-19(15-45)20(16-46)8-26(25)37(28)50/h5-12H,1-4H3
InChIKeySXCXHKGRMWPSIY-UHFFFAOYSA-N
XLogP8.93
TPSA163.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.85
LogP ≤ 58.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The IUPAC name of 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (CID 165062235) is 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.
What is the SMILES notation for 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The canonical SMILES for 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is CC1(C)C2=C(c3sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)sc12.
What is the InChIKey of 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The InChIKey is SXCXHKGRMWPSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20N4O4S3/c1-41(2)29-11-21(9-27-34(47)23-5-17(13-43)18(14-44)6-24(23)35(27)48)51-38(29)31-32(41)40-33(42(31,3)4)39-30(53-40)12-22(52-39)10-28-36(49)25-7-19(15-45)20(16-46)8-26(25)37(28)50/h5-12H,1-4H3.
What are the key properties of 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile has a molecular weight of 740.85 g/mol, XLogP of 8.93, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 165062235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).