dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate

C44H36N4O8S2 — CID 174005701

About dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate

dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate (PubChem CID 174005701) has the molecular formula C44H36N4O8S2 and a molecular weight of 812.93 g/mol. Its IUPAC name is dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate
• PubChem CID: 174005701
• Molecular Formula: C44H36N4O8S2
• Molecular Weight: 812.93 g/mol
• Exact Mass: 812.20
• IUPAC Name: dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate
• SMILES: O=C1C(=Nc2cc3c(s2)c2sc4cc(N=C5C(=O)C6CCCCC6C5=O)n(C(=O)OCc5ccccc5)c4c2n3C(=O)OCc2ccccc2)C(=O)C2CCCCC12
• InChI: InChI=1S/C44H36N4O8S2/c49-37-25-15-7-8-16-26(25)38(50)33(37)45-31-20-30-35(48(31)44(54)56-22-24-13-5-2-6-14-24)36-42(57-30)41-29(47(36)43(53)55-21-23-11-3-1-4-12-23)19-32(58-41)46-34-39(51)27-17-9-10-18-28(27)40(34)52/h1-6,11-14,19-20,25-28H,7-10,15-18,21-22H2
• InChIKey: AFOMMESJUYHLEM-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 155.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate?

The IUPAC name of dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate (CID 174005701) is dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate.

What is the SMILES notation for dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate?

The canonical SMILES for dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate is O=C1C(=Nc2cc3c(s2)c2sc4cc(N=C5C(=O)C6CCCCC6C5=O)n(C(=O)OCc5ccccc5)c4c2n3C(=O)OCc2ccccc2)C(=O)C2CCCCC12.

What is the InChIKey of dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate?

The InChIKey is AFOMMESJUYHLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4O8S2/c49-37-25-15-7-8-16-26(25)38(50)33(37)45-31-20-30-35(48(31)44(54)56-22-24-13-5-2-6-14-24)36-42(57-30)41-29(47(36)43(53)55-21-23-11-3-1-4-12-23)19-32(58-41)46-34-39(51)27-17-9-10-18-28(27)40(34)52/h1-6,11-14,19-20,25-28H,7-10,15-18,21-22H2.

What are the key properties of dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate?

dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate has a molecular weight of 812.93 g/mol, XLogP of 9.30, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate is sourced from PubChem (CID 174005701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).