dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate

C55H26F4O8S3 — CID 167059575

About dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate

dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate (PubChem CID 167059575) has the molecular formula C55H26F4O8S3 and a molecular weight of 987.00 g/mol. Its IUPAC name is dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
• PubChem CID: 167059575
• Molecular Formula: C55H26F4O8S3
• Molecular Weight: 987.00 g/mol
• Exact Mass: 986.07
• IUPAC Name: dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
• SMILES: O=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)sc54)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc(F)c(F)cc3cc21
• InChI: InChI=1S/C55H26F4O8S3/c56-39-15-27-11-33-34(12-28(27)16-40(39)57)47(61)37(46(33)60)19-31-20-43-45(55(31,53(64)66-23-25-7-3-1-4-8-25)54(65)67-24-26-9-5-2-6-10-26)51-52(69-43)50-44(70-51)22-32(68-50)21-38-48(62)35-13-29-17-41(58)42(59)18-30(29)14-36(35)49(38)63/h1-22H,23-24H2
• InChIKey: GJYUUYKYRZDMBL-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 120.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.00
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate?

The IUPAC name of dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate (CID 167059575) is dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate.

What is the SMILES notation for dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate?

The canonical SMILES for dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate is O=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)sc54)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc(F)c(F)cc3cc21.

What is the InChIKey of dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate?

The InChIKey is GJYUUYKYRZDMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H26F4O8S3/c56-39-15-27-11-33-34(12-28(27)16-40(39)57)47(61)37(46(33)60)19-31-20-43-45(55(31,53(64)66-23-25-7-3-1-4-8-25)54(65)67-24-26-9-5-2-6-10-26)51-52(69-43)50-44(70-51)22-32(68-50)21-38-48(62)35-13-29-17-41(58)42(59)18-30(29)14-36(35)49(38)63/h1-22H,23-24H2.

What are the key properties of dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate?

dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate has a molecular weight of 987.00 g/mol, XLogP of 12.63, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate is sourced from PubChem (CID 167059575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).