tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate

C76H40F4O12S4 — CID 167050475

About tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate

tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate (PubChem CID 167050475) has the molecular formula C76H40F4O12S4 and a molecular weight of 1349.40 g/mol. Its IUPAC name is tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate
• PubChem CID: 167050475
• Molecular Formula: C76H40F4O12S4
• Molecular Weight: 1349.40 g/mol
• Exact Mass: 1348.13
• IUPAC Name: tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate
• SMILES: O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc(F)c(F)cc3cc21
• InChI: InChI=1S/C76H40F4O12S4/c77-55-25-41-21-47-48(22-42(41)26-56(55)78)62(82)51(61(47)81)29-45-31-53-65(93-45)67-59(75(53,71(85)89-33-37-13-5-1-6-14-37)72(86)90-34-38-15-7-2-8-16-38)69-70(95-67)60-68(96-69)66-54(76(60,73(87)91-35-39-17-9-3-10-18-39)74(88)92-36-40-19-11-4-12-20-40)32-46(94-66)30-52-63(83)49-23-43-27-57(79)58(80)28-44(43)24-50(49)64(52)84/h1-32H,33-36H2
• InChIKey: CXWAVJSGRTWMHT-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 173.48 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.40
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate (CID 167050475) is tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate is O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc(F)c(F)cc3cc21.

What is the InChIKey of tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate?

The InChIKey is CXWAVJSGRTWMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H40F4O12S4/c77-55-25-41-21-47-48(22-42(41)26-56(55)78)62(82)51(61(47)81)29-45-31-53-65(93-45)67-59(75(53,71(85)89-33-37-13-5-1-6-14-37)72(86)90-34-38-15-7-2-8-16-38)69-70(95-67)60-68(96-69)66-54(76(60,73(87)91-35-39-17-9-3-10-18-39)74(88)92-36-40-19-11-4-12-20-40)32-46(94-66)30-52-63(83)49-23-43-27-57(79)58(80)28-44(43)24-50(49)64(52)84/h1-32H,33-36H2.

What are the key properties of tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate?

tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate has a molecular weight of 1349.40 g/mol, XLogP of 16.38, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,16-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate is sourced from PubChem (CID 167050475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).