dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate

C51H34O9S4 — CID 167059625

IUPACdibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
SMILESCC1CC=C2C(=O)C(=Cc3cc4sc5c(c4s3)C(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)Oc3c-5sc4cc(C=C5C(=O)C6=CCCC=C6C5=O)sc34)C(=O)C2=CC1
InChIInChI=1S/C51H34O9S4/c1-26-16-18-33-34(19-17-26)43(55)36(42(33)54)20-29-22-37-45(61-29)39-47(63-37)48-44(46-38(64-48)23-30(62-46)21-35-40(52)31-14-8-9-15-32(31)41(35)53)60-51(39,49(56)58-24-27-10-4-2-5-11-27)50(57)59-25-28-12-6-3-7-13-28/h2-7,10-15,18-23,26H,8-9,16-17,24-25H2,1H3/b36-20-
InChIKeyCVSYNVHWCZJHAK-QJOVZPHJSA-N
MW919.09 g/mol
LogP10.98
Rot. Bonds8

About dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate

dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate (PubChem CID 167059625) has the molecular formula C51H34O9S4 and a molecular weight of 919.09 g/mol. Its IUPAC name is dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
PubChem CID167059625
Molecular FormulaC51H34O9S4
Molecular Weight919.09 g/mol
Exact Mass918.11
IUPAC Namedibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
SMILESCC1CC=C2C(=O)C(=Cc3cc4sc5c(c4s3)C(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)Oc3c-5sc4cc(C=C5C(=O)C6=CCCC=C6C5=O)sc34)C(=O)C2=CC1
InChIInChI=1S/C51H34O9S4/c1-26-16-18-33-34(19-17-26)43(55)36(42(33)54)20-29-22-37-45(61-29)39-47(63-37)48-44(46-38(64-48)23-30(62-46)21-35-40(52)31-14-8-9-15-32(31)41(35)53)60-51(39,49(56)58-24-27-10-4-2-5-11-27)50(57)59-25-28-12-6-3-7-13-28/h2-7,10-15,18-23,26H,8-9,16-17,24-25H2,1H3/b36-20-
InChIKeyCVSYNVHWCZJHAK-QJOVZPHJSA-N
XLogP10.98
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.09
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate with MolForge

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Related Compounds

dibenzyl 15-[[3-(dicyanomethylidene)-1-hydroxy-5,6-dihydro-1H-inden-2-ylidene]amino]-6-[[1-(dicyanomethylidene)-3-oxo-5,6-dihydroinden-2-ylidene]amino]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
CID 174006272
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
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[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[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 167050643
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 7,18-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4,15-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-3,3,14,14-tetracarboxylate
CID 167051310
benzyl (5E)-3-cyano-5-[[14-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)methyl]spiro[3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10,1'-cyclohexane]-6-yl]methylidene]-4-methyl-2,6-dioxopyridine-1-carboxylate
CID 167050633
dibenzyl 6,15-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
CID 167051262
tetrabenzyl 7,18-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-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 174005163
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

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?
The IUPAC name of dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate (CID 167059625) is dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate.
What is the SMILES notation for dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?
The canonical SMILES for dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate is CC1CC=C2C(=O)C(=Cc3cc4sc5c(c4s3)C(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)Oc3c-5sc4cc(C=C5C(=O)C6=CCCC=C6C5=O)sc34)C(=O)C2=CC1.
What is the InChIKey of dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?
The InChIKey is CVSYNVHWCZJHAK-QJOVZPHJSA-N. The full InChI is InChI=1S/C51H34O9S4/c1-26-16-18-33-34(19-17-26)43(55)36(42(33)54)20-29-22-37-45(61-29)39-47(63-37)48-44(46-38(64-48)23-30(62-46)21-35-40(52)31-14-8-9-15-32(31)41(35)53)60-51(39,49(56)58-24-27-10-4-2-5-11-27)50(57)59-25-28-12-6-3-7-13-28/h2-7,10-15,18-23,26H,8-9,16-17,24-25H2,1H3/b36-20-.
What are the key properties of dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?
dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate has a molecular weight of 919.09 g/mol, XLogP of 10.98, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6-[(1,3-dioxo-5,6-dihydroinden-2-ylidene)methyl]-15-[(6-methyl-1,3-dioxo-6,7-dihydro-5H-azulen-2-ylidene)methyl]-10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate is sourced from PubChem (CID 167059625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).