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

C60H38N6O10S4 — CID 167050777

IUPACtetrabenzyl 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
SMILESCOc1cc(N=C(C#N)C#N)sc1C1=CC2=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C60H38N6O10S4/c1-71-43-24-47(65-39(27-61)28-62)79-51(43)42-23-41-49(60(42,57(69)75-33-37-19-11-5-12-20-37)58(70)76-34-38-21-13-6-14-22-38)54-50(53-46(78-54)26-45(77-53)52-44(72-2)25-48(80-52)66-40(29-63)30-64)59(41,55(67)73-31-35-15-7-3-8-16-35)56(68)74-32-36-17-9-4-10-18-36/h3-26H,31-34H2,1-2H3
InChIKeyJXFSSCDFOMLQLO-UHFFFAOYSA-N
MW1131.26 g/mol
LogP12.07
Rot. Bonds18

About 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

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 (PubChem CID 167050777) has the molecular formula C60H38N6O10S4 and a molecular weight of 1131.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrabenzyl 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
PubChem CID167050777
Molecular FormulaC60H38N6O10S4
Molecular Weight1131.26 g/mol
Exact Mass1130.15
IUPAC Nametetrabenzyl 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
SMILESCOc1cc(N=C(C#N)C#N)sc1C1=CC2=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C60H38N6O10S4/c1-71-43-24-47(65-39(27-61)28-62)79-51(43)42-23-41-49(60(42,57(69)75-33-37-19-11-5-12-20-37)58(70)76-34-38-21-13-6-14-22-38)54-50(53-46(78-54)26-45(77-53)52-44(72-2)25-48(80-52)66-40(29-63)30-64)59(41,55(67)73-31-35-15-7-3-8-16-35)56(68)74-32-36-17-9-4-10-18-36/h3-26H,31-34H2,1-2H3
InChIKeyJXFSSCDFOMLQLO-UHFFFAOYSA-N
XLogP12.07
TPSA243.54 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.26
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 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
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 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 6,15-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 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 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[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate
CID 174005451
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
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
2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[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 165013300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N=C(C#N)C#N)sc1C1=CC2=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JXFSSCDFOMLQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N6O10S4/c1-71-43-24-47(65-39(27-61)28-62)79-51(43)42-23-41-49(60(42,57(69)75-33-37-19-11-5-12-20-37)58(70)76-34-38-21-13-6-14-22-38)54-50(53-46(78-54)26-45(77-53)52-44(72-2)25-48(80-52)66-40(29-63)30-64)59(41,55(67)73-31-35-15-7-3-8-16-35)56(68)74-32-36-17-9-4-10-18-36/h3-26H,31-34H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1131.26 g/mol, XLogP of 12.07, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167050777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).