dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate

C45H21N5O4S6 — CID 167059778

About dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate

dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate (PubChem CID 167059778) has the molecular formula C45H21N5O4S6 and a molecular weight of 888.10 g/mol. Its IUPAC name is dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
• PubChem CID: 167059778
• Molecular Formula: C45H21N5O4S6
• Molecular Weight: 888.10 g/mol
• Exact Mass: 886.99
• IUPAC Name: dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
• SMILES: N#CC(=C=Cc1ccc(-c2cc3sc4c5sc6c(c5sc4c3s2)C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C(c2ccc(N=C(C#N)C#N)s2)=C6)s1)C#N
• InChI: InChI=1S/C45H21N5O4S6/c46-19-27(20-47)11-12-29-13-14-32(55-29)33-18-35-38(57-33)40-42(59-35)41-39(60-40)37-34(58-41)17-30(31-15-16-36(56-31)50-28(21-48)22-49)45(37,43(51)53-23-25-7-3-1-4-8-25)44(52)54-24-26-9-5-2-6-10-26/h1-10,12-18H,23-24H2
• InChIKey: GSWOJPYWWHJZJK-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 160.12 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.10
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate?

The IUPAC name of dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate (CID 167059778) is dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate.

What is the SMILES notation for dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate?

The canonical SMILES for dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate is N#CC(=C=Cc1ccc(-c2cc3sc4c5sc6c(c5sc4c3s2)C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C(c2ccc(N=C(C#N)C#N)s2)=C6)s1)C#N.

What is the InChIKey of dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate?

The InChIKey is GSWOJPYWWHJZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H21N5O4S6/c46-19-27(20-47)11-12-29-13-14-32(55-29)33-18-35-38(57-33)40-42(59-35)41-39(60-40)37-34(58-41)17-30(31-15-16-36(56-31)50-28(21-48)22-49)45(37,43(51)53-23-25-7-3-1-4-8-25)44(52)54-24-26-9-5-2-6-10-26/h1-10,12-18H,23-24H2.

What are the key properties of dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate?

dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate has a molecular weight of 888.10 g/mol, XLogP of 12.17, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate is sourced from PubChem (CID 167059778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).