dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate

C43H24N2O8S2 — CID 167050861

IUPACdibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
SMILESO=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4ccccc43)nc1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H24N2O8S2/c46-33-27-17-9-7-15-25(27)29(35(33)48)19-31-44-39-37(54-31)38-40(45-32(55-38)20-30-26-16-8-10-18-28(26)34(47)36(30)49)43(39,41(50)52-21-23-11-3-1-4-12-23)42(51)53-22-24-13-5-2-6-14-24/h1-20H,21-22H2/b29-19-,30-20-
InChIKeyVLLGRRYIVVOKSR-NAZWXXJZSA-N
MW760.81 g/mol
LogP6.96
Rot. Bonds8

About dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate

dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate (PubChem CID 167050861) has the molecular formula C43H24N2O8S2 and a molecular weight of 760.81 g/mol. Its IUPAC name is dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
PubChem CID167050861
Molecular FormulaC43H24N2O8S2
Molecular Weight760.81 g/mol
Exact Mass760.10
IUPAC Namedibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
SMILESO=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4ccccc43)nc1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H24N2O8S2/c46-33-27-17-9-7-15-25(27)29(35(33)48)19-31-44-39-37(54-31)38-40(45-32(55-38)20-30-26-16-8-10-18-28(26)34(47)36(30)49)43(39,41(50)52-21-23-11-3-1-4-12-23)42(51)53-22-24-13-5-2-6-14-24/h1-20H,21-22H2/b29-19-,30-20-
InChIKeyVLLGRRYIVVOKSR-NAZWXXJZSA-N
XLogP6.96
TPSA146.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.81
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate with MolForge

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Related Compounds

tetrabenzyl 4,11-bis[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-3,10-dithia-5,12-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,14,14-tetracarboxylate
CID 167059529
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
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[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3b,8b-dihydro-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167054150
tetrabenzyl 4,11-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,7,10,10-tetracarboxylate
CID 167050541
tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 167050520
dibenzyl 4,10-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 174005315
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
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
tetrabenzyl 6,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 167051246
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[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167050906

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?
The IUPAC name of dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate (CID 167050861) is dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate.
What is the SMILES notation for dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?
The canonical SMILES for dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate is O=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4ccccc43)nc1C2(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?
The InChIKey is VLLGRRYIVVOKSR-NAZWXXJZSA-N. The full InChI is InChI=1S/C43H24N2O8S2/c46-33-27-17-9-7-15-25(27)29(35(33)48)19-31-44-39-37(54-31)38-40(45-32(55-38)20-30-26-16-8-10-18-28(26)34(47)36(30)49)43(39,41(50)52-21-23-11-3-1-4-12-23)42(51)53-22-24-13-5-2-6-14-24/h1-20H,21-22H2/b29-19-,30-20-.
What are the key properties of dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate?
dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate has a molecular weight of 760.81 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate is sourced from PubChem (CID 167050861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).