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

C46H26N8O6S4 — CID 167050721

IUPACdibenzyl 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
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1cc3c(cc1n2C(=O)OCc1ccccc1)c1sc(-c2sc(N=C(C#N)C#N)cc2OC)cc1n3C(=O)OCc1ccccc1
InChIInChI=1S/C46H26N8O6S4/c1-57-35-17-39(51-27(19-47)20-48)63-43(35)37-15-33-41(61-37)29-13-32-30(14-31(29)53(33)45(55)59-23-25-9-5-3-6-10-25)42-34(54(32)46(56)60-24-26-11-7-4-8-12-26)16-38(62-42)44-36(58-2)18-40(64-44)52-28(21-49)22-50/h3-18H,23-24H2,1-2H3
InChIKeyPNNKAACCHQEOGJ-UHFFFAOYSA-N
MW915.03 g/mol
LogP12.11
Rot. Bonds10

About 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

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 (PubChem CID 167050721) has the molecular formula C46H26N8O6S4 and a molecular weight of 915.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID167050721
Molecular FormulaC46H26N8O6S4
Molecular Weight915.03 g/mol
Exact Mass914.09
IUPAC Namedibenzyl 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
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1cc3c(cc1n2C(=O)OCc1ccccc1)c1sc(-c2sc(N=C(C#N)C#N)cc2OC)cc1n3C(=O)OCc1ccccc1
InChIInChI=1S/C46H26N8O6S4/c1-57-35-17-39(51-27(19-47)20-48)63-43(35)37-15-33-41(61-37)29-13-32-30(14-31(29)53(33)45(55)59-23-25-9-5-3-6-10-25)42-34(54(32)46(56)60-24-26-11-7-4-8-12-26)16-38(62-42)44-36(58-2)18-40(64-44)52-28(21-49)22-50/h3-18H,23-24H2,1-2H3
InChIKeyPNNKAACCHQEOGJ-UHFFFAOYSA-N
XLogP12.11
TPSA200.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.03
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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 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 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-[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
benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
CID 167050811
benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837
1-O-benzyl 2-O-methyl 6,7-dimethoxyindole-1,2-dicarboxylate
CID 101377276
1-O-benzyl 2-O-methyl 5,6,7-trimethoxyindole-1,2-dicarboxylate
CID 11234949
dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-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 174005363
dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-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 174006162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1cc3c(cc1n2C(=O)OCc1ccccc1)c1sc(-c2sc(N=C(C#N)C#N)cc2OC)cc1n3C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is PNNKAACCHQEOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N8O6S4/c1-57-35-17-39(51-27(19-47)20-48)63-43(35)37-15-33-41(61-37)29-13-32-30(14-31(29)53(33)45(55)59-23-25-9-5-3-6-10-25)42-34(54(32)46(56)60-24-26-11-7-4-8-12-26)16-38(62-42)44-36(58-2)18-40(64-44)52-28(21-49)22-50/h3-18H,23-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 915.03 g/mol, XLogP of 12.11, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167050721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).