benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate

C26H9N7O2S4 — CID 167050704

About benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate

benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate (PubChem CID 167050704) has the molecular formula C26H9N7O2S4 and a molecular weight of 579.67 g/mol. Its IUPAC name is benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate.

Molecular Properties

• Compound Name: benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
• PubChem CID: 167050704
• Molecular Formula: C26H9N7O2S4
• Molecular Weight: 579.67 g/mol
• Exact Mass: 578.97
• IUPAC Name: benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
• SMILES: N#CC(C#N)=Nc1cc2sc3c4sc5cc(N=C(C#N)C#N)sc5c4n(C(=O)OCc4ccccc4)c3c2s1
• InChI: InChI=1S/C26H9N7O2S4/c27-8-14(9-28)31-18-6-16-22(38-18)20-24(36-16)25-21(33(20)26(34)35-12-13-4-2-1-3-5-13)23-17(37-25)7-19(39-23)32-15(10-29)11-30/h1-7H,12H2
• InChIKey: IKWYSHWLTAPDKD-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 151.11 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?

The IUPAC name of benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate (CID 167050704) is benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate.

What is the SMILES notation for benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?

The canonical SMILES for benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate is N#CC(C#N)=Nc1cc2sc3c4sc5cc(N=C(C#N)C#N)sc5c4n(C(=O)OCc4ccccc4)c3c2s1.

What is the InChIKey of benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?

The InChIKey is IKWYSHWLTAPDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9N7O2S4/c27-8-14(9-28)31-18-6-16-22(38-18)20-24(36-16)25-21(33(20)26(34)35-12-13-4-2-1-3-5-13)23-17(37-25)7-19(39-23)32-15(10-29)11-30/h1-7H,12H2.

What are the key properties of benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?

benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate has a molecular weight of 579.67 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate is sourced from PubChem (CID 167050704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).