dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate

C47H20F4N2O9S4 — CID 167051262

About dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate

dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate (PubChem CID 167051262) has the molecular formula C47H20F4N2O9S4 and a molecular weight of 960.94 g/mol. Its IUPAC name is dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
• PubChem CID: 167051262
• Molecular Formula: C47H20F4N2O9S4
• Molecular Weight: 960.94 g/mol
• Exact Mass: 960.00
• IUPAC Name: dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
• SMILES: O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2sc3c(c2s1)OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1c-3sc2nc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc12
• InChI: InChI=1S/C47H20F4N2O9S4/c48-21-11-23-25(34(54)36(56)31(23)27(50)13-21)15-29-52-43-40(63-29)33-39(65-43)41-38(42-44(66-41)53-30(64-42)16-26-24-12-22(49)14-28(51)32(24)37(57)35(26)55)62-47(33,45(58)60-17-19-7-3-1-4-8-19)46(59)61-18-20-9-5-2-6-10-20/h1-16H,17-18H2/b25-15-,26-16-
• InChIKey: CRGCFFBBKDWZOH-YXHOTNNGSA-N
• XLogP: 9.94
• TPSA: 155.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.94
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?

The IUPAC name of dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate (CID 167051262) is dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate.

What is the SMILES notation for dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?

The canonical SMILES for dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate is O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2sc3c(c2s1)OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1c-3sc2nc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc12.

What is the InChIKey of dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?

The InChIKey is CRGCFFBBKDWZOH-YXHOTNNGSA-N. The full InChI is InChI=1S/C47H20F4N2O9S4/c48-21-11-23-25(34(54)36(56)31(23)27(50)13-21)15-29-52-43-40(63-29)33-39(65-43)41-38(42-44(66-41)53-30(64-42)16-26-24-12-22(49)14-28(51)32(24)37(57)35(26)55)62-47(33,45(58)60-17-19-7-3-1-4-8-19)46(59)61-18-20-9-5-2-6-10-20/h1-16H,17-18H2/b25-15-,26-16-.

What are the key properties of dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?

dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate has a molecular weight of 960.94 g/mol, XLogP of 9.94, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate is sourced from PubChem (CID 167051262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).