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

C42H20N8O4S5 — CID 167051274

IUPACdibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
SMILESN#CC(C#N)=Nc1ccc(-c2cc3c(s2)c2sc4c5sc(-c6ccc(N=C(C#N)C#N)s6)cc5n(C(=O)OCc5ccccc5)c4c2n3C(=O)OCc2ccccc2)s1
InChIInChI=1S/C42H20N8O4S5/c43-17-25(18-44)47-33-13-11-29(55-33)31-15-27-37(57-31)39-35(49(27)41(51)53-21-23-7-3-1-4-8-23)36-40(59-39)38-28(50(36)42(52)54-22-24-9-5-2-6-10-24)16-32(58-38)30-12-14-34(56-30)48-26(19-45)20-46/h1-16H,21-22H2
InChIKeyOELBGVOLSRMTRX-UHFFFAOYSA-N
MW861.01 g/mol
LogP12.15
Rot. Bonds8

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

dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate (PubChem CID 167051274) has the molecular formula C42H20N8O4S5 and a molecular weight of 861.01 g/mol. Its IUPAC name is dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
PubChem CID167051274
Molecular FormulaC42H20N8O4S5
Molecular Weight861.01 g/mol
Exact Mass860.02
IUPAC Namedibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
SMILESN#CC(C#N)=Nc1ccc(-c2cc3c(s2)c2sc4c5sc(-c6ccc(N=C(C#N)C#N)s6)cc5n(C(=O)OCc5ccccc5)c4c2n3C(=O)OCc2ccccc2)s1
InChIInChI=1S/C42H20N8O4S5/c43-17-25(18-44)47-33-13-11-29(55-33)31-15-27-37(57-31)39-35(49(27)41(51)53-21-23-7-3-1-4-8-23)36-40(59-39)38-28(50(36)42(52)54-22-24-9-5-2-6-10-24)16-32(58-38)30-12-14-34(56-30)48-26(19-45)20-46/h1-16H,21-22H2
InChIKeyOELBGVOLSRMTRX-UHFFFAOYSA-N
XLogP12.15
TPSA182.34 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.01
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate with MolForge

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Related Compounds

CID 167050681
CID 167050681
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CID 167050704
CID 167050704
CID 167050705
CID 167050705
CID 167050707
CID 167050707
CID 167050742
CID 167050742
CID 167050743
CID 167050743
CID 167050783
CID 167050783
CID 167050784
CID 167050784
CID 167050818
CID 167050818
CID 167051271
CID 167051271
CID 167051272
CID 167051272

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?
The IUPAC name of dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate (CID 167051274) is dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate.
What is the SMILES notation for dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?
The canonical SMILES for dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate is N#CC(C#N)=Nc1ccc(-c2cc3c(s2)c2sc4c5sc(-c6ccc(N=C(C#N)C#N)s6)cc5n(C(=O)OCc5ccccc5)c4c2n3C(=O)OCc2ccccc2)s1.
What is the InChIKey of dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?
The InChIKey is OELBGVOLSRMTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20N8O4S5/c43-17-25(18-44)47-33-13-11-29(55-33)31-15-27-37(57-31)39-35(49(27)41(51)53-21-23-7-3-1-4-8-23)36-40(59-39)38-28(50(36)42(52)54-22-24-9-5-2-6-10-24)16-32(58-38)30-12-14-34(56-30)48-26(19-45)20-46/h1-16H,21-22H2.
What are the key properties of dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?
dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate has a molecular weight of 861.01 g/mol, XLogP of 12.15, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate is sourced from PubChem (CID 167051274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).