tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate

C64H42O12S2 — CID 167064119

About tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate

tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate (PubChem CID 167064119) has the molecular formula C64H42O12S2 and a molecular weight of 1067.16 g/mol. Its IUPAC name is tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
• PubChem CID: 167064119
• Molecular Formula: C64H42O12S2
• Molecular Weight: 1067.16 g/mol
• Exact Mass: 1066.21
• IUPAC Name: tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
• SMILES: O=C1C(=CC2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/C=C2/C(=O)c3ccccc3C2O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21
• InChI: InChI=1S/C64H42O12S2/c65-53-43-25-13-14-26-44(43)54(66)47(53)29-41-31-49-51(63(41,59(69)73-33-37-17-5-1-6-18-37)60(70)74-34-38-19-7-2-8-20-38)57-58(77-49)52-50(78-57)32-42(30-48-55(67)45-27-15-16-28-46(45)56(48)68)64(52,61(71)75-35-39-21-9-3-10-22-39)62(72)76-36-40-23-11-4-12-24-40/h1-32,53,65H,33-36H2/b47-29+
• InChIKey: PDRIVSIWZOMJNX-VQOPBWDXSA-N
• XLogP: 11.07
• TPSA: 176.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.16
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?

The IUPAC name of tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate (CID 167064119) is tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?

The canonical SMILES for tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate is O=C1C(=CC2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/C=C2/C(=O)c3ccccc3C2O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2ccccc21.

What is the InChIKey of tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?

The InChIKey is PDRIVSIWZOMJNX-VQOPBWDXSA-N. The full InChI is InChI=1S/C64H42O12S2/c65-53-43-25-13-14-26-44(43)54(66)47(53)29-41-31-49-51(63(41,59(69)73-33-37-17-5-1-6-18-37)60(70)74-34-38-19-7-2-8-20-38)57-58(77-49)52-50(78-57)32-42(30-48-55(67)45-27-15-16-28-46(45)56(48)68)64(52,61(71)75-35-39-21-9-3-10-22-39)62(72)76-36-40-23-11-4-12-24-40/h1-32,53,65H,33-36H2/b47-29+.

What are the key properties of tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate?

tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate has a molecular weight of 1067.16 g/mol, XLogP of 11.07, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate is sourced from PubChem (CID 167064119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).