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

C34H16N8O4S3 — CID 167051272

IUPACdibenzyl 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
SMILESN#CC(C#N)=Nc1cc2c(s1)c1sc3c4sc(N=C(C#N)C#N)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C34H16N8O4S3/c35-13-21(14-36)39-25-11-23-29(47-25)31-27(41(23)33(43)45-17-19-7-3-1-4-8-19)28-32(49-31)30-24(12-26(48-30)40-22(15-37)16-38)42(28)34(44)46-18-20-9-5-2-6-10-20/h1-12H,17-18H2
InChIKeyLBPWXPQXZMCRIQ-UHFFFAOYSA-N
MW696.76 g/mol
LogP8.70
Rot. Bonds6

About 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

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 (PubChem CID 167051272) has the molecular formula C34H16N8O4S3 and a molecular weight of 696.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID167051272
Molecular FormulaC34H16N8O4S3
Molecular Weight696.76 g/mol
Exact Mass696.05
IUPAC Namedibenzyl 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
SMILESN#CC(C#N)=Nc1cc2c(s1)c1sc3c4sc(N=C(C#N)C#N)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C34H16N8O4S3/c35-13-21(14-36)39-25-11-23-29(47-25)31-27(41(23)33(43)45-17-19-7-3-1-4-8-19)28-32(49-31)30-24(12-26(48-30)40-22(15-37)16-38)42(28)34(44)46-18-20-9-5-2-6-10-20/h1-12H,17-18H2
InChIKeyLBPWXPQXZMCRIQ-UHFFFAOYSA-N
XLogP8.70
TPSA182.34 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=Nc1cc2c(s1)c1sc3c4sc(N=C(C#N)C#N)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LBPWXPQXZMCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16N8O4S3/c35-13-21(14-36)39-25-11-23-29(47-25)31-27(41(23)33(43)45-17-19-7-3-1-4-8-19)28-32(49-31)30-24(12-26(48-30)40-22(15-37)16-38)42(28)34(44)46-18-20-9-5-2-6-10-20/h1-12H,17-18H2.
What are the key properties of 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?
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 has a molecular weight of 696.76 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167051272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).