dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate

C42H24N8O6S4 — CID 167051872

IUPACdibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c(sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)n(C(=O)OCc5ccccc5)c43)c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C42H24N8O6S4/c1-53-29-15-33(47-25(17-43)18-44)59-37(29)27-13-31-35(49(27)41(51)55-21-23-9-5-3-6-10-23)39-40(57-31)36-32(58-39)14-28(50(36)42(52)56-22-24-11-7-4-8-12-24)38-30(54-2)16-34(60-38)48-26(19-45)20-46/h3-16H,21-22H2,1-2H3
InChIKeyJDSGPWVRKNBBRR-UHFFFAOYSA-N
MW864.97 g/mol
LogP10.96
Rot. Bonds10

About dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate

dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate (PubChem CID 167051872) has the molecular formula C42H24N8O6S4 and a molecular weight of 864.97 g/mol. Its IUPAC name is dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate
PubChem CID167051872
Molecular FormulaC42H24N8O6S4
Molecular Weight864.97 g/mol
Exact Mass864.07
IUPAC Namedibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c(sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)n(C(=O)OCc5ccccc5)c43)c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C42H24N8O6S4/c1-53-29-15-33(47-25(17-43)18-44)59-37(29)27-13-31-35(49(27)41(51)55-21-23-9-5-3-6-10-23)39-40(57-31)36-32(58-39)14-28(50(36)42(52)56-22-24-11-7-4-8-12-24)38-30(54-2)16-34(60-38)48-26(19-45)20-46/h3-16H,21-22H2,1-2H3
InChIKeyJDSGPWVRKNBBRR-UHFFFAOYSA-N
XLogP10.96
TPSA200.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.97
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate?
The IUPAC name of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate (CID 167051872) is dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate.
What is the SMILES notation for dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate?
The canonical SMILES for dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate is COc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c(sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)n(C(=O)OCc5ccccc5)c43)c2n1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate?
The InChIKey is JDSGPWVRKNBBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N8O6S4/c1-53-29-15-33(47-25(17-43)18-44)59-37(29)27-13-31-35(49(27)41(51)55-21-23-9-5-3-6-10-23)39-40(57-31)36-32(58-39)14-28(50(36)42(52)56-22-24-11-7-4-8-12-24)38-30(54-2)16-34(60-38)48-26(19-45)20-46/h3-16H,21-22H2,1-2H3.
What are the key properties of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate?
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate has a molecular weight of 864.97 g/mol, XLogP of 10.96, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,10-dicarboxylate is sourced from PubChem (CID 167051872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).