tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate

C88H56O14S2 — CID 167059850

About tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate

tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate (PubChem CID 167059850) has the molecular formula C88H56O14S2 and a molecular weight of 1401.54 g/mol. Its IUPAC name is tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate
• PubChem CID: 167059850
• Molecular Formula: C88H56O14S2
• Molecular Weight: 1401.54 g/mol
• Exact Mass: 1400.31
• IUPAC Name: tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate
• SMILES: O=C1C(=Cc2cc3c(s2)C2=CC4C=C5OC(C(=O)OCc6ccccc6)(C(=O)OCc6ccccc6)C6=C(SC(C=C7C(=O)c8cc9cc%10ccccc%10cc9cc8C7=O)C6)C5=CC4C=C2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc4ccccc4cc3cc21
• InChI: InChI=1S/C88H56O14S2/c89-77-65-33-57-29-53-25-13-14-26-54(53)30-58(57)34-66(65)78(90)71(77)41-63-43-73-81(103-63)69-37-62-40-76-70(38-61(62)39-75(69)101-87(73,83(93)97-45-49-17-5-1-6-18-49)84(94)98-46-50-19-7-2-8-20-50)82-74(88(102-76,85(95)99-47-51-21-9-3-10-22-51)86(96)100-48-52-23-11-4-12-24-52)44-64(104-82)42-72-79(91)67-35-59-31-55-27-15-16-28-56(55)32-60(59)36-68(67)80(72)92/h1-43,61-62,64H,44-48H2
• InChIKey: RMSHPTKDVVCNPF-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 191.94 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.54
LogP ≤ 5	16.89
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 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate (CID 167059850) is tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate is O=C1C(=Cc2cc3c(s2)C2=CC4C=C5OC(C(=O)OCc6ccccc6)(C(=O)OCc6ccccc6)C6=C(SC(C=C7C(=O)c8cc9cc%10ccccc%10cc9cc8C7=O)C6)C5=CC4C=C2OC3(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3cc4ccccc4cc3cc21.

What is the InChIKey of tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate?

The InChIKey is RMSHPTKDVVCNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56O14S2/c89-77-65-33-57-29-53-25-13-14-26-54(53)30-58(57)34-66(65)78(90)71(77)41-63-43-73-81(103-63)69-37-62-40-76-70(38-61(62)39-75(69)101-87(73,83(93)97-45-49-17-5-1-6-18-49)84(94)98-46-50-19-7-2-8-20-50)82-74(88(102-76,85(95)99-47-51-21-9-3-10-22-51)86(96)100-48-52-23-11-4-12-24-52)44-64(104-82)42-72-79(91)67-35-59-31-55-27-15-16-28-56(55)32-60(59)36-68(67)80(72)92/h1-43,61-62,64H,44-48H2.

What are the key properties of tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate?

tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate has a molecular weight of 1401.54 g/mol, XLogP of 16.89, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),23-heptaene-9,9,21,21-tetracarboxylate is sourced from PubChem (CID 167059850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).