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

C47H32N6O6S5 — CID 167051131

IUPACdibenzyl 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
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OCCC)sc3c1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C47H32N6O6S5/c1-3-15-56-32-18-37(52-29(21-48)22-49)63-41(32)34-17-31-40(60-34)44-39(43-36(62-44)20-35(61-43)42-33(57-16-4-2)19-38(64-42)53-30(23-50)24-51)47(31,45(54)58-25-27-11-7-5-8-12-27)46(55)59-26-28-13-9-6-10-14-28/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3
InChIKeyGXBWCFSUQMKLTK-UHFFFAOYSA-N
MW937.14 g/mol
LogP12.05
Rot. Bonds16

About 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

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 (PubChem CID 167051131) has the molecular formula C47H32N6O6S5 and a molecular weight of 937.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID167051131
Molecular FormulaC47H32N6O6S5
Molecular Weight937.14 g/mol
Exact Mass936.10
IUPAC Namedibenzyl 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
SMILESCCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OCCC)sc3c1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C47H32N6O6S5/c1-3-15-56-32-18-37(52-29(21-48)22-49)63-41(32)34-17-31-40(60-34)44-39(43-36(62-44)20-35(61-43)42-33(57-16-4-2)19-38(64-42)53-30(23-50)24-51)47(31,45(54)58-25-27-11-7-5-8-12-27)46(55)59-26-28-13-9-6-10-14-28/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3
InChIKeyGXBWCFSUQMKLTK-UHFFFAOYSA-N
XLogP12.05
TPSA190.94 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.14
LogP ≤ 512.05
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-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 with MolForge

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Related Compounds

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
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
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
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
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
2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile
CID 164958617
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OCCC)sc3c1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is GXBWCFSUQMKLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N6O6S5/c1-3-15-56-32-18-37(52-29(21-48)22-49)63-41(32)34-17-31-40(60-34)44-39(43-36(62-44)20-35(61-43)42-33(57-16-4-2)19-38(64-42)53-30(23-50)24-51)47(31,45(54)58-25-27-11-7-5-8-12-27)46(55)59-26-28-13-9-6-10-14-28/h5-14,17-20H,3-4,15-16,25-26H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 937.14 g/mol, XLogP of 12.05, 16 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-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 is sourced from PubChem (CID 167051131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).