benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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

C40H25N7O4S6 — CID 167050702

IUPACbenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)sc5c4n(C(=O)OCc4ccccc4)c3c2s1
InChIInChI=1S/C40H25N7O4S6/c1-3-10-49-24-12-30(45-22(16-41)17-42)56-34(24)26-14-28-36(52-26)32-38(54-28)39-33(47(32)40(48)51-20-21-8-6-5-7-9-21)37-29(55-39)15-27(53-37)35-25(50-11-4-2)13-31(57-35)46-23(18-43)19-44/h5-9,12-15H,3-4,10-11,20H2,1-2H3
InChIKeyAKXZSDTXGUCEQE-UHFFFAOYSA-N
MW860.09 g/mol
LogP12.81
Rot. Bonds12

About benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 167050702) has the molecular formula C40H25N7O4S6 and a molecular weight of 860.09 g/mol. Its IUPAC name is benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 Namebenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 CID167050702
Molecular FormulaC40H25N7O4S6
Molecular Weight860.09 g/mol
Exact Mass859.03
IUPAC Namebenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)sc5c4n(C(=O)OCc4ccccc4)c3c2s1
InChIInChI=1S/C40H25N7O4S6/c1-3-10-49-24-12-30(45-22(16-41)17-42)56-34(24)26-14-28-36(52-26)32-38(54-28)39-33(47(32)40(48)51-20-21-8-6-5-7-9-21)37-29(55-39)15-27(53-37)35-25(50-11-4-2)13-31(57-35)46-23(18-43)19-44/h5-9,12-15H,3-4,10-11,20H2,1-2H3
InChIKeyAKXZSDTXGUCEQE-UHFFFAOYSA-N
XLogP12.81
TPSA169.57 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.09
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 167050702) is benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)sc5c4n(C(=O)OCc4ccccc4)c3c2s1.
What is the InChIKey of benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 AKXZSDTXGUCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N7O4S6/c1-3-10-49-24-12-30(45-22(16-41)17-42)56-34(24)26-14-28-36(52-26)32-38(54-28)39-33(47(32)40(48)51-20-21-8-6-5-7-9-21)37-29(55-39)15-27(53-37)35-25(50-11-4-2)13-31(57-35)46-23(18-43)19-44/h5-9,12-15H,3-4,10-11,20H2,1-2H3.
What are the key properties of benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 860.09 g/mol, XLogP of 12.81, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 167050702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).