dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate

C47H22N8O6S2 — CID 174005315

About dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate

dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate (PubChem CID 174005315) has the molecular formula C47H22N8O6S2 and a molecular weight of 858.88 g/mol. Its IUPAC name is dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
• PubChem CID: 174005315
• Molecular Formula: C47H22N8O6S2
• Molecular Weight: 858.88 g/mol
• Exact Mass: 858.11
• IUPAC Name: dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
• SMILES: N#CC(C#N)=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(=O)c5ccccc5C4=C(C#N)C#N)nc2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21
• InChI: InChI=1S/C47H22N8O6S2/c48-19-27(20-49)33-29-15-7-9-17-31(29)37(56)35(33)52-45-54-41-39(62-45)40-42(55-46(63-40)53-36-34(28(21-50)22-51)30-16-8-10-18-32(30)38(36)57)47(41,43(58)60-23-25-11-3-1-4-12-25)44(59)61-24-26-13-5-2-6-14-26/h1-18H,23-24H2
• InChIKey: HCQDWBREFHXHMP-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 232.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.88
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?

The IUPAC name of dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate (CID 174005315) is dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate.

What is the SMILES notation for dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?

The canonical SMILES for dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate is N#CC(C#N)=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(=O)c5ccccc5C4=C(C#N)C#N)nc2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21.

What is the InChIKey of dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?

The InChIKey is HCQDWBREFHXHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H22N8O6S2/c48-19-27(20-49)33-29-15-7-9-17-31(29)37(56)35(33)52-45-54-41-39(62-45)40-42(55-46(63-40)53-36-34(28(21-50)22-51)30-16-8-10-18-32(30)38(36)57)47(41,43(58)60-23-25-11-3-1-4-12-25)44(59)61-24-26-13-5-2-6-14-26/h1-18H,23-24H2.

What are the key properties of dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?

dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate has a molecular weight of 858.88 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate is sourced from PubChem (CID 174005315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).