dibenzyl 6,15-bis(dicyanomethylideneamino)-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

C36H18N8O4S2 — CID 167050742

IUPACdibenzyl 6,15-bis(dicyanomethylideneamino)-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
SMILESN#CC(C#N)=Nc1cc2c(s1)c1cc3c(cc1n2C(=O)OCc1ccccc1)c1sc(N=C(C#N)C#N)cc1n3C(=O)OCc1ccccc1
InChIInChI=1S/C36H18N8O4S2/c37-15-23(16-38)41-31-13-29-33(49-31)25-12-28-26(11-27(25)43(29)35(45)47-19-21-7-3-1-4-8-21)34-30(14-32(50-34)42-24(17-39)18-40)44(28)36(46)48-20-22-9-5-2-6-10-22/h1-14H,19-20H2
InChIKeyHXCNODJALLRQRT-UHFFFAOYSA-N
MW690.73 g/mol
LogP8.63
Rot. Bonds6

About dibenzyl 6,15-bis(dicyanomethylideneamino)-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(dicyanomethylideneamino)-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 167050742) has the molecular formula C36H18N8O4S2 and a molecular weight of 690.73 g/mol. Its IUPAC name is dibenzyl 6,15-bis(dicyanomethylideneamino)-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(dicyanomethylideneamino)-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 CID167050742
Molecular FormulaC36H18N8O4S2
Molecular Weight690.73 g/mol
Exact Mass690.09
IUPAC Namedibenzyl 6,15-bis(dicyanomethylideneamino)-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
SMILESN#CC(C#N)=Nc1cc2c(s1)c1cc3c(cc1n2C(=O)OCc1ccccc1)c1sc(N=C(C#N)C#N)cc1n3C(=O)OCc1ccccc1
InChIInChI=1S/C36H18N8O4S2/c37-15-23(16-38)41-31-13-29-33(49-31)25-12-28-26(11-27(25)43(29)35(45)47-19-21-7-3-1-4-8-21)34-30(14-32(50-34)42-24(17-39)18-40)44(28)36(46)48-20-22-9-5-2-6-10-22/h1-14H,19-20H2
InChIKeyHXCNODJALLRQRT-UHFFFAOYSA-N
XLogP8.63
TPSA182.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dibenzyl 6,15-bis(dicyanomethylideneamino)-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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Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,15-bis(dicyanomethylideneamino)-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(dicyanomethylideneamino)-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 167050742) is dibenzyl 6,15-bis(dicyanomethylideneamino)-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(dicyanomethylideneamino)-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(dicyanomethylideneamino)-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 N#CC(C#N)=Nc1cc2c(s1)c1cc3c(cc1n2C(=O)OCc1ccccc1)c1sc(N=C(C#N)C#N)cc1n3C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 6,15-bis(dicyanomethylideneamino)-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 HXCNODJALLRQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N8O4S2/c37-15-23(16-38)41-31-13-29-33(49-31)25-12-28-26(11-27(25)43(29)35(45)47-19-21-7-3-1-4-8-21)34-30(14-32(50-34)42-24(17-39)18-40)44(28)36(46)48-20-22-9-5-2-6-10-22/h1-14H,19-20H2.
What are the key properties of dibenzyl 6,15-bis(dicyanomethylideneamino)-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(dicyanomethylideneamino)-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 690.73 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6,15-bis(dicyanomethylideneamino)-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 167050742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).