dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate

C43H24N6O6S5 — CID 167051132

IUPACdibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H24N6O6S5/c1-52-28-14-33(48-25(17-44)18-45)59-37(28)30-13-27-36(56-30)40-35(39-32(58-40)16-31(57-39)38-29(53-2)15-34(60-38)49-26(19-46)20-47)43(27,41(50)54-21-23-9-5-3-6-10-23)42(51)55-22-24-11-7-4-8-12-24/h3-16H,21-22H2,1-2H3
InChIKeyFUZXIAFJYIFJEY-UHFFFAOYSA-N
MW881.04 g/mol
LogP10.49
Rot. Bonds12

About dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate

dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate (PubChem CID 167051132) has the molecular formula C43H24N6O6S5 and a molecular weight of 881.04 g/mol. Its IUPAC name is dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
PubChem CID167051132
Molecular FormulaC43H24N6O6S5
Molecular Weight881.04 g/mol
Exact Mass880.04
IUPAC Namedibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H24N6O6S5/c1-52-28-14-33(48-25(17-44)18-45)59-37(28)30-13-27-36(56-30)40-35(39-32(58-40)16-31(57-39)38-29(53-2)15-34(60-38)49-26(19-46)20-47)43(27,41(50)54-21-23-9-5-3-6-10-23)42(51)55-22-24-11-7-4-8-12-24/h3-16H,21-22H2,1-2H3
InChIKeyFUZXIAFJYIFJEY-UHFFFAOYSA-N
XLogP10.49
TPSA190.94 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.04
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate with MolForge

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Related Compounds

dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051131
tetrabenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10,14,14-tetracarboxylate
CID 167050777
tetrabenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051632
dibenzyl 6,16-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,11-dicarboxylate
CID 167051180
dibenzyl 6,15-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 167050721
dibenzyl 14-[5-(dicyanomethylideneamino)thiophen-2-yl]-6-[5-(3,3-dicyanopropa-1,2-dienyl)thiophen-2-yl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167059778
tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate
CID 174005323
2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
CID 164991438
benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
CID 167050704
tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 174005230
dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate
CID 167054044
benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
CID 174006209

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate?
The IUPAC name of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate (CID 167051132) is dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate.
What is the SMILES notation for dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate?
The canonical SMILES for dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate is COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate?
The InChIKey is FUZXIAFJYIFJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N6O6S5/c1-52-28-14-33(48-25(17-44)18-45)59-37(28)30-13-27-36(56-30)40-35(39-32(58-40)16-31(57-39)38-29(53-2)15-34(60-38)49-26(19-46)20-47)43(27,41(50)54-21-23-9-5-3-6-10-23)42(51)55-22-24-11-7-4-8-12-24/h3-16H,21-22H2,1-2H3.
What are the key properties of dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate?
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate has a molecular weight of 881.04 g/mol, XLogP of 10.49, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate is sourced from PubChem (CID 167051132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).