dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate

C56H26F4N2O8S2 — CID 167050914

About dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate

dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate (PubChem CID 167050914) has the molecular formula C56H26F4N2O8S2 and a molecular weight of 994.96 g/mol. Its IUPAC name is dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
• PubChem CID: 167050914
• Molecular Formula: C56H26F4N2O8S2
• Molecular Weight: 994.96 g/mol
• Exact Mass: 994.11
• IUPAC Name: dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
• SMILES: O=C1C(=Cc2nc3c(C(=O)OCc4ccccc4)cc4c(cc(C(=O)OCc5ccccc5)c5nc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)sc54)c3s2)C(=O)c2cc3cc(F)c(F)cc3cc21
• InChI: InChI=1S/C56H26F4N2O8S2/c57-41-15-27-11-31-32(12-28(27)16-42(41)58)50(64)39(49(31)63)21-45-61-47-37(55(67)69-23-25-7-3-1-4-8-25)19-35-36(53(47)71-45)20-38(56(68)70-24-26-9-5-2-6-10-26)48-54(35)72-46(62-48)22-40-51(65)33-13-29-17-43(59)44(60)18-30(29)14-34(33)52(40)66/h1-22H,23-24H2
• InChIKey: HVJUYBNVCIMBBX-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 146.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.96
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', '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 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate?

The IUPAC name of dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate (CID 167050914) is dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate.

What is the SMILES notation for dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate?

The canonical SMILES for dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate is O=C1C(=Cc2nc3c(C(=O)OCc4ccccc4)cc4c(cc(C(=O)OCc5ccccc5)c5nc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)sc54)c3s2)C(=O)c2cc3cc(F)c(F)cc3cc21.

What is the InChIKey of dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate?

The InChIKey is HVJUYBNVCIMBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H26F4N2O8S2/c57-41-15-27-11-31-32(12-28(27)16-42(41)58)50(64)39(49(31)63)21-45-61-47-37(55(67)69-23-25-7-3-1-4-8-25)19-35-36(53(47)71-45)20-38(56(68)70-24-26-9-5-2-6-10-26)48-54(35)72-46(62-48)22-40-51(65)33-13-29-17-43(59)44(60)18-30(29)14-34(33)52(40)66/h1-22H,23-24H2.

What are the key properties of dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate?

dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate has a molecular weight of 994.96 g/mol, XLogP of 12.56, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate is sourced from PubChem (CID 167050914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).