tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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

C72H46O12S2 — CID 167060014

IUPACtetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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
SMILESO=C1C(=CC2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/C=C2\C(=O)c3cc4ccccc4cc3C2O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C72H46O12S2/c73-61-51-29-45-25-13-14-26-46(45)30-52(51)62(74)55(61)33-49-35-57-59(71(49,67(77)81-37-41-17-5-1-6-18-41)68(78)82-38-42-19-7-2-8-20-42)65-66(85-57)60-58(86-65)36-50(34-56-63(75)53-31-47-27-15-16-28-48(47)32-54(53)64(56)76)72(60,69(79)83-39-43-21-9-3-10-22-43)70(80)84-40-44-23-11-4-12-24-44/h1-36,61,73H,37-40H2/b55-33-
InChIKeyQAPZMGWBLQRGHC-FGNRCWFDSA-N
MW1167.28 g/mol
LogP13.37
Rot. Bonds14

About tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 167060014) has the molecular formula C72H46O12S2 and a molecular weight of 1167.28 g/mol. Its IUPAC name is tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 Nametetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 CID167060014
Molecular FormulaC72H46O12S2
Molecular Weight1167.28 g/mol
Exact Mass1166.24
IUPAC Nametetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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
SMILESO=C1C(=CC2=Cc3sc4c5c(sc4c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=C(/C=C2\C(=O)c3cc4ccccc4cc3C2O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C72H46O12S2/c73-61-51-29-45-25-13-14-26-46(45)30-52(51)62(74)55(61)33-49-35-57-59(71(49,67(77)81-37-41-17-5-1-6-18-41)68(78)82-38-42-19-7-2-8-20-42)65-66(85-57)60-58(86-65)36-50(34-56-63(75)53-31-47-27-15-16-28-48(47)32-54(53)64(56)76)72(60,69(79)83-39-43-21-9-3-10-22-43)70(80)84-40-44-23-11-4-12-24-44/h1-36,61,73H,37-40H2/b55-33-
InChIKeyQAPZMGWBLQRGHC-FGNRCWFDSA-N
XLogP13.37
TPSA176.64 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.28
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 167060014) is tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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)c3cc4ccccc4cc3C2O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 QAPZMGWBLQRGHC-FGNRCWFDSA-N. The full InChI is InChI=1S/C72H46O12S2/c73-61-51-29-45-25-13-14-26-46(45)30-52(51)62(74)55(61)33-49-35-57-59(71(49,67(77)81-37-41-17-5-1-6-18-41)68(78)82-38-42-19-7-2-8-20-42)65-66(85-57)60-58(86-65)36-50(34-56-63(75)53-31-47-27-15-16-28-48(47)32-54(53)64(56)76)72(60,69(79)83-39-43-21-9-3-10-22-43)70(80)84-40-44-23-11-4-12-24-44/h1-36,61,73H,37-40H2/b55-33-.
What are the key properties of tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 1167.28 g/mol, XLogP of 13.37, 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-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 167060014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).