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

C52H22F4N6O6S4 — CID 174006203

IUPACdibenzyl 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
SMILESN#CC(C#N)=C1/C(=N/C2=Cc3sc4c(sc5c6sc(N=C7C(=O)c8cc(F)c(F)cc8/C7=C(\N)C#N)cc6sc45)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C52H22F4N6O6S4/c53-29-11-25-27(13-31(29)55)43(63)41(38(25)24(17-57)18-58)61-36-15-34-40(52(36,50(65)67-20-22-7-3-1-4-8-22)51(66)68-21-23-9-5-2-6-10-23)46-48(69-34)49-47(72-46)45-35(70-49)16-37(71-45)62-42-39(33(60)19-59)26-12-30(54)32(56)14-28(26)44(42)64/h1-16H,20-21,60H2/b39-33+,61-41-,62-42?
InChIKeyHRFXYPQVXMPFQG-HNHYUHAQSA-N
MW1031.04 g/mol
LogP11.33
Rot. Bonds8

About 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

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 (PubChem CID 174006203) has the molecular formula C52H22F4N6O6S4 and a molecular weight of 1031.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID174006203
Molecular FormulaC52H22F4N6O6S4
Molecular Weight1031.04 g/mol
Exact Mass1030.04
IUPAC Namedibenzyl 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
SMILESN#CC(C#N)=C1/C(=N/C2=Cc3sc4c(sc5c6sc(N=C7C(=O)c8cc(F)c(F)cc8/C7=C(\N)C#N)cc6sc45)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C52H22F4N6O6S4/c53-29-11-25-27(13-31(29)55)43(63)41(38(25)24(17-57)18-58)61-36-15-34-40(52(36,50(65)67-20-22-7-3-1-4-8-22)51(66)68-21-23-9-5-2-6-10-23)46-48(69-34)49-47(72-46)45-35(70-49)16-37(71-45)62-42-39(33(60)19-59)26-12-30(54)32(56)14-28(26)44(42)64/h1-16H,20-21,60H2/b39-33+,61-41-,62-42?
InChIKeyHRFXYPQVXMPFQG-HNHYUHAQSA-N
XLogP11.33
TPSA208.85 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.04
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', '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 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 with MolForge

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Related Compounds

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
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
dibenzyl 11-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
CID 174006636
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[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,13,17,17-tetracarboxylate
CID 174005451
dibenzyl 4,11-bis[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
CID 167059575
dibenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-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 167051844
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 6,16-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
dibenzyl 4,11-bis[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10-dicarboxylate
CID 167051483
tetrabenzyl 6,14-bis[(5,6-difluoro-1,3-dioxoinden-2-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 167051652
dibenzyl 6-[[1,3-bis(sulfanylidene)cyclopenta[b]naphthalen-2-ylidene]methyl]-14-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-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 167064629

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(C#N)=C1/C(=N/C2=Cc3sc4c(sc5c6sc(N=C7C(=O)c8cc(F)c(F)cc8/C7=C(\N)C#N)cc6sc45)c3C2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 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?
The InChIKey is HRFXYPQVXMPFQG-HNHYUHAQSA-N. The full InChI is InChI=1S/C52H22F4N6O6S4/c53-29-11-25-27(13-31(29)55)43(63)41(38(25)24(17-57)18-58)61-36-15-34-40(52(36,50(65)67-20-22-7-3-1-4-8-22)51(66)68-21-23-9-5-2-6-10-23)46-48(69-34)49-47(72-46)45-35(70-49)16-37(71-45)62-42-39(33(60)19-59)26-12-30(54)32(56)14-28(26)44(42)64/h1-16H,20-21,60H2/b39-33+,61-41-,62-42?.
What are the key properties of 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?
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 has a molecular weight of 1031.04 g/mol, XLogP of 11.33, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174006203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).