2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

C40H18N4O4S3 — CID 167051037

About 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (PubChem CID 167051037) has the molecular formula C40H18N4O4S3 and a molecular weight of 714.81 g/mol. Its IUPAC name is 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
• PubChem CID: 167051037
• Molecular Formula: C40H18N4O4S3
• Molecular Weight: 714.81 g/mol
• Exact Mass: 714.05
• IUPAC Name: 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
• SMILES: N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)-c1sc4cc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c1C31CCCCC1)C2=O
• InChI: InChI=1S/C40H18N4O4S3/c41-14-18-6-24-25(7-19(18)15-42)34(46)28(33(24)45)10-22-12-30-37(49-22)39-32(40(30)4-2-1-3-5-40)38-31(51-39)13-23(50-38)11-29-35(47)26-8-20(16-43)21(17-44)9-27(26)36(29)48/h6-13H,1-5H2
• InChIKey: XSYNRSBFTCEZAE-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 163.44 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.81
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The IUPAC name of 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (CID 167051037) is 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

What is the SMILES notation for 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The canonical SMILES for 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)-c1sc4cc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c1C31CCCCC1)C2=O.

What is the InChIKey of 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The InChIKey is XSYNRSBFTCEZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18N4O4S3/c41-14-18-6-24-25(7-19(18)15-42)34(46)28(33(24)45)10-22-12-30-37(49-22)39-32(40(30)4-2-1-3-5-40)38-31(51-39)13-23(50-38)11-29-35(47)26-8-20(16-43)21(17-44)9-27(26)36(29)48/h6-13H,1-5H2.

What are the key properties of 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile has a molecular weight of 714.81 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 167051037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).