tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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

C66H50N2O14S4 — CID 174005163

About tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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 174005163) has the molecular formula C66H50N2O14S4 and a molecular weight of 1223.39 g/mol. Its IUPAC name is tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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: 174005163
• Molecular Formula: C66H50N2O14S4
• Molecular Weight: 1223.39 g/mol
• Exact Mass: 1222.21
• IUPAC Name: tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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: O=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)C4CCCCC4C3=O)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)C(=O)C2CCCCC12
• InChI: InChI=1S/C66H50N2O14S4/c69-49-39-25-13-14-26-40(39)50(70)47(49)67-45-29-43-55(83-45)57-53(81-65(43,61(73)77-31-35-17-5-1-6-18-35)62(74)78-32-36-19-7-2-8-20-36)59-60(85-57)54-58(86-59)56-44(30-46(84-56)68-48-51(71)41-27-15-16-28-42(41)52(48)72)66(82-54,63(75)79-33-37-21-9-3-10-22-37)64(76)80-34-38-23-11-4-12-24-38/h1-12,17-24,29-30,39-42H,13-16,25-28,31-34H2
• InChIKey: RHZOQLAJTPVJDH-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 216.66 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.39
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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 174005163) is tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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 O=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(N=C3C(=O)C4CCCCC4C3=O)cc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O5)C(=O)C2CCCCC12.

What is the InChIKey of tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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 RHZOQLAJTPVJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2O14S4/c69-49-39-25-13-14-26-40(39)50(70)47(49)67-45-29-43-55(83-45)57-53(81-65(43,61(73)77-31-35-17-5-1-6-18-35)62(74)78-32-36-19-7-2-8-20-36)59-60(85-57)54-58(86-59)56-44(30-46(84-56)68-48-51(71)41-27-15-16-28-42(41)52(48)72)66(82-54,63(75)79-33-37-21-9-3-10-22-37)64(76)80-34-38-23-11-4-12-24-38/h1-12,17-24,29-30,39-42H,13-16,25-28,31-34H2.

What are the key properties of tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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 1223.39 g/mol, XLogP of 12.63, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-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 174005163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).