dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate

C66H38O7S2 — CID 167064495

IUPACdibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
SMILESO=C1/C(=C\c2cc3c(C(=O)OCc4ccccc4)cc4c(cc(C(=O)OCc5ccccc5)c5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc54)c3s2)Cc2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C66H38O7S2/c67-60-47(24-46-23-42-19-38-15-7-8-16-39(38)20-43(42)26-50(46)60)25-48-29-53-57(65(70)72-34-36-11-3-1-4-12-36)33-56-55(63(53)74-48)32-58(66(71)73-35-37-13-5-2-6-14-37)54-30-49(75-64(54)56)31-59-61(68)51-27-44-21-40-17-9-10-18-41(40)22-45(44)28-52(51)62(59)69/h1-23,25-33H,24,34-35H2/b47-25-
InChIKeyXQIDVNYFNZVXGF-YEOLPZPCSA-N
MW1007.16 g/mol
LogP15.88
Rot. Bonds8

About dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate

dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate (PubChem CID 167064495) has the molecular formula C66H38O7S2 and a molecular weight of 1007.16 g/mol. Its IUPAC name is dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
PubChem CID167064495
Molecular FormulaC66H38O7S2
Molecular Weight1007.16 g/mol
Exact Mass1006.21
IUPAC Namedibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
SMILESO=C1/C(=C\c2cc3c(C(=O)OCc4ccccc4)cc4c(cc(C(=O)OCc5ccccc5)c5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc54)c3s2)Cc2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C66H38O7S2/c67-60-47(24-46-23-42-19-38-15-7-8-16-39(38)20-43(42)26-50(46)60)25-48-29-53-57(65(70)72-34-36-11-3-1-4-12-36)33-56-55(63(53)74-48)32-58(66(71)73-35-37-13-5-2-6-14-37)54-30-49(75-64(54)56)31-59-61(68)51-27-44-21-40-17-9-10-18-41(40)22-45(44)28-52(51)62(59)69/h1-23,25-33H,24,34-35H2/b47-25-
InChIKeyXQIDVNYFNZVXGF-YEOLPZPCSA-N
XLogP15.88
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.16
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate with MolForge

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Related Compounds

dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
CID 167050804
dibenzyl 2,7-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167050914
tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
CID 167051772
tetrabenzyl 6,14-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,17,17-tetracarboxylate
CID 167050674
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
2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 165101871
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
dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167050902
dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
CID 174006646
benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
CID 167050945
benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
CID 167051579
benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
CID 167050811

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The IUPAC name of dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate (CID 167064495) is dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate.
What is the SMILES notation for dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The canonical SMILES for dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate is O=C1/C(=C\c2cc3c(C(=O)OCc4ccccc4)cc4c(cc(C(=O)OCc5ccccc5)c5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc54)c3s2)Cc2cc3cc4ccccc4cc3cc21.
What is the InChIKey of dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The InChIKey is XQIDVNYFNZVXGF-YEOLPZPCSA-N. The full InChI is InChI=1S/C66H38O7S2/c67-60-47(24-46-23-42-19-38-15-7-8-16-39(38)20-43(42)26-50(46)60)25-48-29-53-57(65(70)72-34-36-11-3-1-4-12-36)33-56-55(63(53)74-48)32-58(66(71)73-35-37-13-5-2-6-14-37)54-30-49(75-64(54)56)31-59-61(68)51-27-44-21-40-17-9-10-18-41(40)22-45(44)28-52(51)62(59)69/h1-23,25-33H,24,34-35H2/b47-25-.
What are the key properties of dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate has a molecular weight of 1007.16 g/mol, XLogP of 15.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate is sourced from PubChem (CID 167064495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).