tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate

C74H46O12S3 — CID 167064721

IUPACtetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate
SMILESO=C1C(=CC2=Cc3sc4c(sc5c6c(sc54)C=C(/C=C4/C(=O)c5cc7ccccc7cc5C4O)C6(C(=O)OCc4ccccc4)C(=O)OCc4ccccc4)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C74H46O12S3/c75-61-51-29-45-25-13-14-26-46(45)30-52(51)62(76)55(61)33-49-35-57-59(73(49,69(79)83-37-41-17-5-1-6-18-41)70(80)84-38-42-19-7-2-8-20-42)65-67(87-57)68-66(89-65)60-58(88-68)36-50(34-56-63(77)53-31-47-27-15-16-28-48(47)32-54(53)64(56)78)74(60,71(81)85-39-43-21-9-3-10-22-43)72(82)86-40-44-23-11-4-12-24-44/h1-36,61,75H,37-40H2/b55-33+
InChIKeyVVNMENHXFDSRHO-YUEBZFNTSA-N
MW1223.37 g/mol
LogP14.59
Rot. Bonds14

About tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate

tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate (PubChem CID 167064721) has the molecular formula C74H46O12S3 and a molecular weight of 1223.37 g/mol. Its IUPAC name is tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate
PubChem CID167064721
Molecular FormulaC74H46O12S3
Molecular Weight1223.37 g/mol
Exact Mass1222.22
IUPAC Nametetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate
SMILESO=C1C(=CC2=Cc3sc4c(sc5c6c(sc54)C=C(/C=C4/C(=O)c5cc7ccccc7cc5C4O)C6(C(=O)OCc4ccccc4)C(=O)OCc4ccccc4)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C74H46O12S3/c75-61-51-29-45-25-13-14-26-46(45)30-52(51)62(76)55(61)33-49-35-57-59(73(49,69(79)83-37-41-17-5-1-6-18-41)70(80)84-38-42-19-7-2-8-20-42)65-67(87-57)68-66(89-65)60-58(88-68)36-50(34-56-63(77)53-31-47-27-15-16-28-48(47)32-54(53)64(56)78)74(60,71(81)85-39-43-21-9-3-10-22-43)72(82)86-40-44-23-11-4-12-24-44/h1-36,61,75H,37-40H2/b55-33+
InChIKeyVVNMENHXFDSRHO-YUEBZFNTSA-N
XLogP14.59
TPSA176.64 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.37
LogP ≤ 514.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate with MolForge

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Related Compounds

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
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
dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167064629
hexabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,10,10,13,13-hexacarboxylate
CID 167051820
dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
CID 167059575
tetrabenzyl 6,14-bis[(1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051625
tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-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 167051034
tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051652
dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13-dicarboxylate
CID 167051844
tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051649
tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
CID 167051631
dibenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,17-dicarboxylate
CID 167051910

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate?
The IUPAC name of tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate (CID 167064721) is tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate.
What is the SMILES notation for tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate?
The canonical SMILES for tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate is O=C1C(=CC2=Cc3sc4c(sc5c6c(sc54)C=C(/C=C4/C(=O)c5cc7ccccc7cc5C4O)C6(C(=O)OCc4ccccc4)C(=O)OCc4ccccc4)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate?
The InChIKey is VVNMENHXFDSRHO-YUEBZFNTSA-N. The full InChI is InChI=1S/C74H46O12S3/c75-61-51-29-45-25-13-14-26-46(45)30-52(51)62(76)55(61)33-49-35-57-59(73(49,69(79)83-37-41-17-5-1-6-18-41)70(80)84-38-42-19-7-2-8-20-42)65-67(87-57)68-66(89-65)60-58(88-68)36-50(34-56-63(77)53-31-47-27-15-16-28-48(47)32-54(53)64(56)78)74(60,71(81)85-39-43-21-9-3-10-22-43)72(82)86-40-44-23-11-4-12-24-44/h1-36,61,75H,37-40H2/b55-33+.
What are the key properties of tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate?
tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate has a molecular weight of 1223.37 g/mol, XLogP of 14.59, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate is sourced from PubChem (CID 167064721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).