2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

C37H12N6O5S4 — CID 165052234

About 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (PubChem CID 165052234) has the molecular formula C37H12N6O5S4 and a molecular weight of 748.81 g/mol. Its IUPAC name is 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
• PubChem CID: 165052234
• Molecular Formula: C37H12N6O5S4
• Molecular Weight: 748.81 g/mol
• Exact Mass: 747.98
• IUPAC Name: 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3sc4c(c3s1)C(C)(C)Oc1c-4sc3nc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)sc13)C2=O
• InChI: InChI=1S/C37H12N6O5S4/c1-37(2)25-31(51-35-32(25)49-23(42-35)9-20-28(46)17-7-21(40-3)22(41-4)8-18(17)29(20)47)33-30(48-37)34-36(52-33)43-24(50-34)10-19-26(44)15-5-13(11-38)14(12-39)6-16(15)27(19)45/h5-10H,1-2H3
• InChIKey: ORYJZVFGRFNREX-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 159.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.81
LogP ≤ 5	9.09
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': 'Carbo_cation/anion', '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-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The IUPAC name of 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (CID 165052234) is 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

What is the SMILES notation for 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The canonical SMILES for 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3sc4c(c3s1)C(C)(C)Oc1c-4sc3nc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)sc13)C2=O.

What is the InChIKey of 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The InChIKey is ORYJZVFGRFNREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H12N6O5S4/c1-37(2)25-31(51-35-32(25)49-23(42-35)9-20-28(46)17-7-21(40-3)22(41-4)8-18(17)29(20)47)33-30(48-37)34-36(52-33)43-24(50-34)10-19-26(44)15-5-13(11-38)14(12-39)6-16(15)27(19)45/h5-10H,1-2H3.

What are the key properties of 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile has a molecular weight of 748.81 g/mol, XLogP of 9.09, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[15-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 165052234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).