dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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

C47H30N8O6S5 — CID 167051271

IUPACdibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OCC)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C47H30N8O6S5/c1-3-15-59-33-19-37(53-29(22-50)23-51)65-43(33)35-17-31-41(63-35)45-39(55(31)47(57)61-25-27-13-9-6-10-14-27)38-44(66-45)40-30(54(38)46(56)60-24-26-11-7-5-8-12-26)16-34(62-40)42-32(58-4-2)18-36(64-42)52-28(20-48)21-49/h5-14,16-19H,3-4,15,24-25H2,1-2H3
InChIKeyCKEOIGIGZXBEAE-UHFFFAOYSA-N
MW963.14 g/mol
LogP13.34
Rot. Bonds13

About dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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 167051271) has the molecular formula C47H30N8O6S5 and a molecular weight of 963.14 g/mol. Its IUPAC name is dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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 CID167051271
Molecular FormulaC47H30N8O6S5
Molecular Weight963.14 g/mol
Exact Mass962.09
IUPAC Namedibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OCC)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C47H30N8O6S5/c1-3-15-59-33-19-37(53-29(22-50)23-51)65-43(33)35-17-31-41(63-35)45-39(55(31)47(57)61-25-27-13-9-6-10-14-27)38-44(66-45)40-30(54(38)46(56)60-24-26-11-7-5-8-12-26)16-34(62-40)42-32(58-4-2)18-36(64-42)52-28(20-48)21-49/h5-14,16-19H,3-4,15,24-25H2,1-2H3
InChIKeyCKEOIGIGZXBEAE-UHFFFAOYSA-N
XLogP13.34
TPSA200.80 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.14
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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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Frequently Asked Questions

What is the IUPAC name of dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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 167051271) is dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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 CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OCC)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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 CKEOIGIGZXBEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N8O6S5/c1-3-15-59-33-19-37(53-29(22-50)23-51)65-43(33)35-17-31-41(63-35)45-39(55(31)47(57)61-25-27-13-9-6-10-14-27)38-44(66-45)40-30(54(38)46(56)60-24-26-11-7-5-8-12-26)16-34(62-40)42-32(58-4-2)18-36(64-42)52-28(20-48)21-49/h5-14,16-19H,3-4,15,24-25H2,1-2H3.
What are the key properties of dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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 963.14 g/mol, XLogP of 13.34, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6-[5-(dicyanomethylideneamino)-3-ethoxythiophen-2-yl]-14-[5-(dicyanomethylideneamino)-3-propoxythiophen-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 167051271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).