dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate

C55H42N4O8S3 — CID 174005365

IUPACdibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
SMILESCc1cc2ccccc2cc1C(=O)C(C=O)=Nc1cc2c(s1)c1sc3c4sc(N=C5C(=O)C6CC7CCCCC7CC6C5=O)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C55H42N4O8S3/c1-29-20-32-16-8-9-17-33(32)21-36(29)47(61)39(26-60)56-42-24-40-50(68-42)52-45(58(40)54(64)66-27-30-12-4-2-5-13-30)46-53(70-52)51-41(59(46)55(65)67-28-31-14-6-3-7-15-31)25-43(69-51)57-44-48(62)37-22-34-18-10-11-19-35(34)23-38(37)49(44)63/h2-9,12-17,20-21,24-26,34-35,37-38H,10-11,18-19,22-23,27-28H2,1H3
InChIKeyBZSQQHLXSPFKMG-UHFFFAOYSA-N
MW983.16 g/mol
LogP13.13
Rot. Bonds9

About dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate

dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate (PubChem CID 174005365) has the molecular formula C55H42N4O8S3 and a molecular weight of 983.16 g/mol. Its IUPAC name is dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
PubChem CID174005365
Molecular FormulaC55H42N4O8S3
Molecular Weight983.16 g/mol
Exact Mass982.22
IUPAC Namedibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
SMILESCc1cc2ccccc2cc1C(=O)C(C=O)=Nc1cc2c(s1)c1sc3c4sc(N=C5C(=O)C6CC7CCCCC7CC6C5=O)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1
InChIInChI=1S/C55H42N4O8S3/c1-29-20-32-16-8-9-17-33(32)21-36(29)47(61)39(26-60)56-42-24-40-50(68-42)52-45(58(40)54(64)66-27-30-12-4-2-5-13-30)46-53(70-52)51-41(59(46)55(65)67-28-31-14-6-3-7-15-31)25-43(69-51)57-44-48(62)37-22-34-18-10-11-19-35(34)23-38(37)49(44)63/h2-9,12-17,20-21,24-26,34-35,37-38H,10-11,18-19,22-23,27-28H2,1H3
InChIKeyBZSQQHLXSPFKMG-UHFFFAOYSA-N
XLogP13.13
TPSA155.46 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.16
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate with MolForge

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Related Compounds

dibenzyl 6,14-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate
CID 174006162
benzyl 4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-11-[(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)amino]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14-carboxylate
CID 174005361
dibenzyl 6,17-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaene-9,20-dicarboxylate
CID 174005363
dibenzyl 4,11-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-7,10-dicarboxylate
CID 174005701
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
dibenzyl 4-[(1,3-dihydroxy-1,3-dihydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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 174005205
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
benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
CID 167050704
dibenzyl 4,11-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,8-dicarboxylate
CID 174005217
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
hexabenzyl 6,16-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-5,5,11,11,17,17-hexacarboxylate
CID 174005459
benzyl 12-[7-[[2,3-dioxo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroinden-1-ylidene]amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene-15-carboxylate
CID 174005295

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?
The IUPAC name of dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate (CID 174005365) is dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate.
What is the SMILES notation for dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?
The canonical SMILES for dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate is Cc1cc2ccccc2cc1C(=O)C(C=O)=Nc1cc2c(s1)c1sc3c4sc(N=C5C(=O)C6CC7CCCCC7CC6C5=O)cc4n(C(=O)OCc4ccccc4)c3c1n2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?
The InChIKey is BZSQQHLXSPFKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N4O8S3/c1-29-20-32-16-8-9-17-33(32)21-36(29)47(61)39(26-60)56-42-24-40-50(68-42)52-45(58(40)54(64)66-27-30-12-4-2-5-13-30)46-53(70-52)51-41(59(46)55(65)67-28-31-14-6-3-7-15-31)25-43(69-51)57-44-48(62)37-22-34-18-10-11-19-35(34)23-38(37)49(44)63/h2-9,12-17,20-21,24-26,34-35,37-38H,10-11,18-19,22-23,27-28H2,1H3.
What are the key properties of dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate?
dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate has a molecular weight of 983.16 g/mol, XLogP of 13.13, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-[[1-(3-methylnaphthalen-2-yl)-1,3-dioxopropan-2-ylidene]amino]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,17-dicarboxylate is sourced from PubChem (CID 174005365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).