dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate

C50H30N8O6S4 — CID 167050766

IUPACdibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1c(n2C(=O)OCc2ccccc2)=CC2C=c3c(n(C(=O)OCc4ccccc4)c4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc34)=CC2C=1
InChIInChI=1S/C50H30N8O6S4/c1-61-39-19-43(55-31(21-51)22-52)67-47(39)41-17-37-45(65-41)33-13-29-16-36-34(14-30(29)15-35(33)57(37)49(59)63-25-27-9-5-3-6-10-27)46-38(58(36)50(60)64-26-28-11-7-4-8-12-28)18-42(66-46)48-40(62-2)20-44(68-48)56-32(23-53)24-54/h3-20,29-30H,25-26H2,1-2H3
InChIKeyZBBRMZATSHBOHT-UHFFFAOYSA-N
MW967.11 g/mol
LogP8.88
Rot. Bonds10

About dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate

dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate (PubChem CID 167050766) has the molecular formula C50H30N8O6S4 and a molecular weight of 967.11 g/mol. Its IUPAC name is dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate
PubChem CID167050766
Molecular FormulaC50H30N8O6S4
Molecular Weight967.11 g/mol
Exact Mass966.12
IUPAC Namedibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1c(n2C(=O)OCc2ccccc2)=CC2C=c3c(n(C(=O)OCc4ccccc4)c4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc34)=CC2C=1
InChIInChI=1S/C50H30N8O6S4/c1-61-39-19-43(55-31(21-51)22-52)67-47(39)41-17-37-45(65-41)33-13-29-16-36-34(14-30(29)15-35(33)57(37)49(59)63-25-27-9-5-3-6-10-27)46-38(58(36)50(60)64-26-28-11-7-4-8-12-28)18-42(66-46)48-40(62-2)20-44(68-48)56-32(23-53)24-54/h3-20,29-30H,25-26H2,1-2H3
InChIKeyZBBRMZATSHBOHT-UHFFFAOYSA-N
XLogP8.88
TPSA200.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.11
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate?
The IUPAC name of dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate (CID 167050766) is dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate.
What is the SMILES notation for dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate?
The canonical SMILES for dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate is COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1c(n2C(=O)OCc2ccccc2)=CC2C=c3c(n(C(=O)OCc4ccccc4)c4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc34)=CC2C=1.
What is the InChIKey of dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate?
The InChIKey is ZBBRMZATSHBOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N8O6S4/c1-61-39-19-43(55-31(21-51)22-52)67-47(39)41-17-37-45(65-41)33-13-29-16-36-34(14-30(29)15-35(33)57(37)49(59)63-25-27-9-5-3-6-10-27)46-38(58(36)50(60)64-26-28-11-7-4-8-12-28)18-42(66-46)48-40(62-2)20-44(68-48)56-32(23-53)24-54/h3-20,29-30H,25-26H2,1-2H3.
What are the key properties of dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate?
dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate has a molecular weight of 967.11 g/mol, XLogP of 8.88, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate is sourced from PubChem (CID 167050766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).