2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

C39H14N4O5S4 — CID 165021873

About 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (PubChem CID 165021873) has the molecular formula C39H14N4O5S4 and a molecular weight of 746.83 g/mol. Its IUPAC name is 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
• PubChem CID: 165021873
• Molecular Formula: C39H14N4O5S4
• Molecular Weight: 746.83 g/mol
• Exact Mass: 745.98
• IUPAC Name: 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
• SMILES: CC1(C)Oc2c(sc3cc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)sc23)-c2sc3cc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)sc3c21
• InChI: InChI=1S/C39H14N4O5S4/c1-39(2)29-35-27(9-19(49-35)7-25-30(44)21-3-15(11-40)16(12-41)4-22(21)31(25)45)51-37(29)38-34(48-39)36-28(52-38)10-20(50-36)8-26-32(46)23-5-17(13-42)18(14-43)6-24(23)33(26)47/h3-10H,1-2H3
• InChIKey: NJYKCQBOLAJBCZ-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 172.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.83
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The IUPAC name of 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (CID 165021873) is 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-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]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The canonical SMILES for 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is CC1(C)Oc2c(sc3cc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)sc23)-c2sc3cc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)sc3c21.

What is the InChIKey of 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The InChIKey is NJYKCQBOLAJBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H14N4O5S4/c1-39(2)29-35-27(9-19(49-35)7-25-30(44)21-3-15(11-40)16(12-41)4-22(21)31(25)45)51-37(29)38-34(48-39)36-28(52-38)10-20(50-36)8-26-32(46)23-5-17(13-42)18(14-43)6-24(23)33(26)47/h3-10H,1-2H3.

What are the key properties of 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile has a molecular weight of 746.83 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-15-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 165021873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).