tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate

C64H40N8O12S6 — CID 174005439

About tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate

tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate (PubChem CID 174005439) has the molecular formula C64H40N8O12S6 and a molecular weight of 1305.47 g/mol. Its IUPAC name is tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
• PubChem CID: 174005439
• Molecular Formula: C64H40N8O12S6
• Molecular Weight: 1305.47 g/mol
• Exact Mass: 1304.11
• IUPAC Name: tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
• SMILES: CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)SC1=C(C#N)C#N
• InChI: InChI=1S/C64H40N8O12S6/c1-3-71-55(73)53(89-57(71)39(27-65)28-66)69-43-25-41-47(85-43)49-45(83-63(41,59(75)79-31-35-17-9-5-10-18-35)60(76)80-32-36-19-11-6-12-20-36)51-52(87-49)46-50(88-51)48-42(26-44(86-48)70-54-56(74)72(4-2)58(90-54)40(29-67)30-68)64(84-46,61(77)81-33-37-21-13-7-14-22-37)62(78)82-34-38-23-15-8-16-24-38/h5-26H,3-4,31-34H2,1-2H3
• InChIKey: MMOJJSFDQBZCQV-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 284.16 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.47
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?

The IUPAC name of tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate (CID 174005439) is tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?

The canonical SMILES for tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate is CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)SC1=C(C#N)C#N.

What is the InChIKey of tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?

The InChIKey is MMOJJSFDQBZCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N8O12S6/c1-3-71-55(73)53(89-57(71)39(27-65)28-66)69-43-25-41-47(85-43)49-45(83-63(41,59(75)79-31-35-17-9-5-10-18-35)60(76)80-32-36-19-11-6-12-20-36)51-52(87-49)46-50(88-51)48-42(26-44(86-48)70-54-56(74)72(4-2)58(90-54)40(29-67)30-68)64(84-46,61(77)81-33-37-21-13-7-14-22-37)62(78)82-34-38-23-15-8-16-24-38/h5-26H,3-4,31-34H2,1-2H3.

What are the key properties of tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate?

tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate has a molecular weight of 1305.47 g/mol, XLogP of 12.34, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate is sourced from PubChem (CID 174005439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).