dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate

C44H22N8O4S4 — CID 167050743

IUPACdibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate
SMILESN#CC(C#N)=Nc1ccc(-c2cc3c(s2)c2cc4c(cc2n3C(=O)OCc2ccccc2)c2sc(-c3ccc(N=C(C#N)C#N)s3)cc2n4C(=O)OCc2ccccc2)s1
InChIInChI=1S/C44H22N8O4S4/c45-19-27(20-46)49-39-13-11-35(57-39)37-17-33-41(59-37)29-16-32-30(15-31(29)51(33)43(53)55-23-25-7-3-1-4-8-25)42-34(52(32)44(54)56-24-26-9-5-2-6-10-26)18-38(60-42)36-12-14-40(58-36)50-28(21-47)22-48/h1-18H,23-24H2
InChIKeyHVIRORSPVOUFFO-UHFFFAOYSA-N
MW854.98 g/mol
LogP12.09
Rot. Bonds8

About dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate

dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate (PubChem CID 167050743) has the molecular formula C44H22N8O4S4 and a molecular weight of 854.98 g/mol. Its IUPAC name is dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate
PubChem CID167050743
Molecular FormulaC44H22N8O4S4
Molecular Weight854.98 g/mol
Exact Mass854.06
IUPAC Namedibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate
SMILESN#CC(C#N)=Nc1ccc(-c2cc3c(s2)c2cc4c(cc2n3C(=O)OCc2ccccc2)c2sc(-c3ccc(N=C(C#N)C#N)s3)cc2n4C(=O)OCc2ccccc2)s1
InChIInChI=1S/C44H22N8O4S4/c45-19-27(20-46)49-39-13-11-35(57-39)37-17-33-41(59-37)29-16-32-30(15-31(29)51(33)43(53)55-23-25-7-3-1-4-8-25)42-34(52(32)44(54)56-24-26-9-5-2-6-10-26)18-38(60-42)36-12-14-40(58-36)50-28(21-47)22-48/h1-18H,23-24H2
InChIKeyHVIRORSPVOUFFO-UHFFFAOYSA-N
XLogP12.09
TPSA182.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.98
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate?
The IUPAC name of dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate (CID 167050743) is dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate.
What is the SMILES notation for dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate?
The canonical SMILES for dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate is N#CC(C#N)=Nc1ccc(-c2cc3c(s2)c2cc4c(cc2n3C(=O)OCc2ccccc2)c2sc(-c3ccc(N=C(C#N)C#N)s3)cc2n4C(=O)OCc2ccccc2)s1.
What is the InChIKey of dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate?
The InChIKey is HVIRORSPVOUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N8O4S4/c45-19-27(20-46)49-39-13-11-35(57-39)37-17-33-41(59-37)29-16-32-30(15-31(29)51(33)43(53)55-23-25-7-3-1-4-8-25)42-34(52(32)44(54)56-24-26-9-5-2-6-10-26)18-38(60-42)36-12-14-40(58-36)50-28(21-47)22-48/h1-18H,23-24H2.
What are the key properties of dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate?
dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate has a molecular weight of 854.98 g/mol, XLogP of 12.09, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6,15-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate is sourced from PubChem (CID 167050743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).