dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate

C52H26F6O8S2 — CID 167050804

IUPACdibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c(C(=O)OCc3ccccc3)cc3c(cc(C(=O)OCc4ccccc4)c4cc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc43)c2s1
InChIInChI=1S/C52H26F6O8S2/c53-51(54,55)27-11-13-31-33(15-27)43(59)45(61)35(31)17-29-19-37-41(49(63)65-23-25-7-3-1-4-8-25)21-39-40(47(37)67-29)22-42(50(64)66-24-26-9-5-2-6-10-26)38-20-30(68-48(38)39)18-36-32-14-12-28(52(56,57)58)16-34(32)44(60)46(36)62/h1-22H,23-24H2/b35-17-,36-18-
InChIKeyKNYYJMVUWVCZNQ-VEIIUTKRSA-N
MW956.89 g/mol
LogP12.63
Rot. Bonds8

About dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate

dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate (PubChem CID 167050804) has the molecular formula C52H26F6O8S2 and a molecular weight of 956.89 g/mol. Its IUPAC name is dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
PubChem CID167050804
Molecular FormulaC52H26F6O8S2
Molecular Weight956.89 g/mol
Exact Mass956.10
IUPAC Namedibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c(C(=O)OCc3ccccc3)cc3c(cc(C(=O)OCc4ccccc4)c4cc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc43)c2s1
InChIInChI=1S/C52H26F6O8S2/c53-51(54,55)27-11-13-31-33(15-27)43(59)45(61)35(31)17-29-19-37-41(49(63)65-23-25-7-3-1-4-8-25)21-39-40(47(37)67-29)22-42(50(64)66-24-26-9-5-2-6-10-26)38-20-30(68-48(38)39)18-36-32-14-12-28(52(56,57)58)16-34(32)44(60)46(36)62/h1-22H,23-24H2/b35-17-,36-18-
InChIKeyKNYYJMVUWVCZNQ-VEIIUTKRSA-N
XLogP12.63
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.89
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167050906
benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
CID 167051078
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
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
tetrabenzyl 6,17-bis[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,9,20,20-tetracarboxylate
CID 167051835
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
(3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione
CID 165096144
benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
CID 86616620
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 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
tetrabenzyl 6,14-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,7,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,10,13,13-tetracarboxylate
CID 167050810
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The IUPAC name of 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) is dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate.
What is the SMILES notation for dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The canonical SMILES for dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate is O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c(C(=O)OCc3ccccc3)cc3c(cc(C(=O)OCc4ccccc4)c4cc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc43)c2s1.
What is the InChIKey of dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The InChIKey is KNYYJMVUWVCZNQ-VEIIUTKRSA-N. The full InChI is InChI=1S/C52H26F6O8S2/c53-51(54,55)27-11-13-31-33(15-27)43(59)45(61)35(31)17-29-19-37-41(49(63)65-23-25-7-3-1-4-8-25)21-39-40(47(37)67-29)22-42(50(64)66-24-26-9-5-2-6-10-26)38-20-30(68-48(38)39)18-36-32-14-12-28(52(56,57)58)16-34(32)44(60)46(36)62/h1-22H,23-24H2/b35-17-,36-18-.
What are the key properties of dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate has a molecular weight of 956.89 g/mol, XLogP of 12.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate is sourced from PubChem (CID 167050804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).