dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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

C44H24N8O6S5 — CID 167051276

IUPACdibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OC)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C44H24N8O6S5/c1-55-29-15-33(49-25(17-45)18-46)61-39(29)31-13-27-37(59-31)41-35(51(27)43(53)57-21-23-9-5-3-6-10-23)36-42(63-41)38-28(52(36)44(54)58-22-24-11-7-4-8-12-24)14-32(60-38)40-30(56-2)16-34(62-40)50-26(19-47)20-48/h3-16H,21-22H2,1-2H3
InChIKeyOPSFABKPLLYBSF-UHFFFAOYSA-N
MW921.06 g/mol
LogP12.17
Rot. Bonds10

About dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 167051276) has the molecular formula C44H24N8O6S5 and a molecular weight of 921.06 g/mol. Its IUPAC name is dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 CID167051276
Molecular FormulaC44H24N8O6S5
Molecular Weight921.06 g/mol
Exact Mass920.04
IUPAC Namedibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OC)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C44H24N8O6S5/c1-55-29-15-33(49-25(17-45)18-46)61-39(29)31-13-27-37(59-31)41-35(51(27)43(53)57-21-23-9-5-3-6-10-23)36-42(63-41)38-28(52(36)44(54)58-22-24-11-7-4-8-12-24)14-32(60-38)40-30(56-2)16-34(62-40)50-26(19-47)20-48/h3-16H,21-22H2,1-2H3
InChIKeyOPSFABKPLLYBSF-UHFFFAOYSA-N
XLogP12.17
TPSA200.80 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.06
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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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Related Compounds

2-[[10-[[1,3-Bis(sulfanylidene)inden-2-ylidene]methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dithione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
CID 164985280
Benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-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 167050702
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
Benzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-2-yl]-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 167050705
Benzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-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 167050707
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 6,17-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-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 167050766
Benzyl 4,10-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
CID 167050783
Tribenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate
CID 167050818
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
Dibenzyl 6,14-bis(dicyanomethylideneamino)-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 167051272
Dibenzyl 6,14-bis[5-(dicyanomethylideneamino)thiophen-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 167051274

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 167051276) is dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OC)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 OPSFABKPLLYBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N8O6S5/c1-55-29-15-33(49-25(17-45)18-46)61-39(29)31-13-27-37(59-31)41-35(51(27)43(53)57-21-23-9-5-3-6-10-23)36-42(63-41)38-28(52(36)44(54)58-22-24-11-7-4-8-12-24)14-32(60-38)40-30(56-2)16-34(62-40)50-26(19-47)20-48/h3-16H,21-22H2,1-2H3.
What are the key properties of dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 921.06 g/mol, XLogP of 12.17, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6,14-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-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 167051276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).