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

C53H30N6O7S4 — CID 174006272

IUPACdibenzyl 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
SMILESN#CC(C#N)=C1C2=CCCC=C2C(=O)C1=Nc1cc2sc3c(c2s1)OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1c-3sc2cc(N=C3C(=C(C#N)C#N)C4=CCCC=C4C3O)sc12
InChIInChI=1S/C53H30N6O7S4/c54-21-29(22-55)39-31-15-7-9-17-33(31)44(60)42(39)58-37-19-35-47(69-37)41-49(67-35)50-46(66-53(41,51(62)64-25-27-11-3-1-4-12-27)52(63)65-26-28-13-5-2-6-14-28)48-36(68-50)20-38(70-48)59-43-40(30(23-56)24-57)32-16-8-10-18-34(32)45(43)61/h1-6,11-20,44,60H,7-10,25-26H2
InChIKeySKEMZDGXOPDJGI-UHFFFAOYSA-N
MW991.13 g/mol
LogP11.06
Rot. Bonds8

About 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

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 (PubChem CID 174006272) has the molecular formula C53H30N6O7S4 and a molecular weight of 991.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID174006272
Molecular FormulaC53H30N6O7S4
Molecular Weight991.13 g/mol
Exact Mass990.11
IUPAC Namedibenzyl 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
SMILESN#CC(C#N)=C1C2=CCCC=C2C(=O)C1=Nc1cc2sc3c(c2s1)OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1c-3sc2cc(N=C3C(=C(C#N)C#N)C4=CCCC=C4C3O)sc12
InChIInChI=1S/C53H30N6O7S4/c54-21-29(22-55)39-31-15-7-9-17-33(31)44(60)42(39)58-37-19-35-47(69-37)41-49(67-35)50-46(66-53(41,51(62)64-25-27-11-3-1-4-12-27)52(63)65-26-28-13-5-2-6-14-28)48-36(68-50)20-38(70-48)59-43-40(30(23-56)24-57)32-16-8-10-18-34(32)45(43)61/h1-6,11-20,44,60H,7-10,25-26H2
InChIKeySKEMZDGXOPDJGI-UHFFFAOYSA-N
XLogP11.06
TPSA219.01 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.13
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
tetrabenzyl 7,18-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-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 174005419
tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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 174005323
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[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 174005108
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 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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 174005439
dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-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 174005335
tetrabenzyl 6,14-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-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 174005230
2-[2-[[14-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-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-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile
CID 165104323
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-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 174005106
dibenzyl 6-[[(1E)-1-[amino(cyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-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 174006203
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1C2=CCCC=C2C(=O)C1=Nc1cc2sc3c(c2s1)OC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1c-3sc2cc(N=C3C(=C(C#N)C#N)C4=CCCC=C4C3O)sc12.
What is the InChIKey of 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?
The InChIKey is SKEMZDGXOPDJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N6O7S4/c54-21-29(22-55)39-31-15-7-9-17-33(31)44(60)42(39)58-37-19-35-47(69-37)41-49(67-35)50-46(66-53(41,51(62)64-25-27-11-3-1-4-12-27)52(63)65-26-28-13-5-2-6-14-28)48-36(68-50)20-38(70-48)59-43-40(30(23-56)24-57)32-16-8-10-18-34(32)45(43)61/h1-6,11-20,44,60H,7-10,25-26H2.
What are the key properties of 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?
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 has a molecular weight of 991.13 g/mol, XLogP of 11.06, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174006272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).