dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate

C53H36N6O6S4 — CID 167051180

About dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate

dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate (PubChem CID 167051180) has the molecular formula C53H36N6O6S4 and a molecular weight of 981.17 g/mol. Its IUPAC name is dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate
• PubChem CID: 167051180
• Molecular Formula: C53H36N6O6S4
• Molecular Weight: 981.17 g/mol
• Exact Mass: 980.16
• IUPAC Name: dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate
• SMILES: CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2cc3c(cc2s1)-c1cc2sc(-c4sc(N=C(C#N)C#N)cc4OCCC)cc2cc1C3(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C53H36N6O6S4/c1-3-15-62-41-23-47(58-35(25-54)26-55)68-49(41)45-19-33-17-39-37(21-43(33)66-45)38-22-44-34(20-46(67-44)50-42(63-16-4-2)24-48(69-50)59-36(27-56)28-57)18-40(38)53(39,51(60)64-29-31-11-7-5-8-12-31)52(61)65-30-32-13-9-6-10-14-32/h5-14,17-24H,3-4,15-16,29-30H2,1-2H3
• InChIKey: MOYXUJYRKASHFJ-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 190.94 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.17
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate?

The IUPAC name of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate (CID 167051180) is dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate.

What is the SMILES notation for dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate?

The canonical SMILES for dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate is CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2cc3c(cc2s1)-c1cc2sc(-c4sc(N=C(C#N)C#N)cc4OCCC)cc2cc1C3(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate?

The InChIKey is MOYXUJYRKASHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N6O6S4/c1-3-15-62-41-23-47(58-35(25-54)26-55)68-49(41)45-19-33-17-39-37(21-43(33)66-45)38-22-44-34(20-46(67-44)50-42(63-16-4-2)24-48(69-50)59-36(27-56)28-57)18-40(38)53(39,51(60)64-29-31-11-7-5-8-12-31)52(61)65-30-32-13-9-6-10-14-32/h5-14,17-24H,3-4,15-16,29-30H2,1-2H3.

What are the key properties of dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate?

dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate has a molecular weight of 981.17 g/mol, XLogP of 13.14, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate is sourced from PubChem (CID 167051180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).