dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-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

C46H32N8O6S4 — CID 167051876

IUPACdibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-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
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c(sc4cc(-c5sc(N=C(C#N)C#N)cc5OCCC)n(C(=O)OCc5ccccc5)c43)c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C46H32N8O6S4/c1-3-15-57-33-19-37(51-29(21-47)22-48)63-41(33)31-17-35-39(53(31)45(55)59-25-27-11-7-5-8-12-27)43-44(61-35)40-36(62-43)18-32(54(40)46(56)60-26-28-13-9-6-10-14-28)42-34(58-16-4-2)20-38(64-42)52-30(23-49)24-50/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3
InChIKeyPLQRLUDJFJYBFH-UHFFFAOYSA-N
MW921.08 g/mol
LogP12.52
Rot. Bonds14

About dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-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-propoxythiophen-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 167051876) has the molecular formula C46H32N8O6S4 and a molecular weight of 921.08 g/mol. Its IUPAC name is dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-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-propoxythiophen-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 CID167051876
Molecular FormulaC46H32N8O6S4
Molecular Weight921.08 g/mol
Exact Mass920.13
IUPAC Namedibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-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
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c(sc4cc(-c5sc(N=C(C#N)C#N)cc5OCCC)n(C(=O)OCc5ccccc5)c43)c2n1C(=O)OCc1ccccc1
InChIInChI=1S/C46H32N8O6S4/c1-3-15-57-33-19-37(51-29(21-47)22-48)63-41(33)31-17-35-39(53(31)45(55)59-25-27-11-7-5-8-12-27)43-44(61-35)40-36(62-43)18-32(54(40)46(56)60-26-28-13-9-6-10-14-28)42-34(58-16-4-2)20-38(64-42)52-30(23-49)24-50/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3
InChIKeyPLQRLUDJFJYBFH-UHFFFAOYSA-N
XLogP12.52
TPSA200.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.08
LogP ≤ 512.52
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-propoxythiophen-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-propoxythiophen-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-propoxythiophen-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 167051876) is dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-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-propoxythiophen-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-propoxythiophen-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 CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c(sc4cc(-c5sc(N=C(C#N)C#N)cc5OCCC)n(C(=O)OCc5ccccc5)c43)c2n1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-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 PLQRLUDJFJYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N8O6S4/c1-3-15-57-33-19-37(51-29(21-47)22-48)63-41(33)31-17-35-39(53(31)45(55)59-25-27-11-7-5-8-12-27)43-44(61-35)40-36(62-43)18-32(54(40)46(56)60-26-28-13-9-6-10-14-28)42-34(58-16-4-2)20-38(64-42)52-30(23-49)24-50/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3.
What are the key properties of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-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-propoxythiophen-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 921.08 g/mol, XLogP of 12.52, 14 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-propoxythiophen-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 167051876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).