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

C45H32N2O8S3 — CID 174006636

IUPACdibenzyl 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
SMILESO=C1C(=Nc2cc3sc4c5c(sc4c3s2)C=C(N=C2C(=O)C3CCCCC3C2=O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(O)c2ccccc21
InChIInChI=1S/C45H32N2O8S3/c48-36-25-15-7-8-16-26(25)37(49)34(36)46-31-19-29-33(45(31,43(52)54-21-23-11-3-1-4-12-23)44(53)55-22-24-13-5-2-6-14-24)41-42(56-29)40-30(57-41)20-32(58-40)47-35-38(50)27-17-9-10-18-28(27)39(35)51/h1-6,9-14,17-20,25-26,38,50H,7-8,15-16,21-22H2
InChIKeyUPGOJSKZXYZPLO-UHFFFAOYSA-N
MW824.96 g/mol
LogP8.66
Rot. Bonds8

About 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

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 (PubChem CID 174006636) has the molecular formula C45H32N2O8S3 and a molecular weight of 824.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID174006636
Molecular FormulaC45H32N2O8S3
Molecular Weight824.96 g/mol
Exact Mass824.13
IUPAC Namedibenzyl 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
SMILESO=C1C(=Nc2cc3sc4c5c(sc4c3s2)C=C(N=C2C(=O)C3CCCCC3C2=O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(O)c2ccccc21
InChIInChI=1S/C45H32N2O8S3/c48-36-25-15-7-8-16-26(25)37(49)34(36)46-31-19-29-33(45(31,43(52)54-21-23-11-3-1-4-12-23)44(53)55-22-24-13-5-2-6-14-24)41-42(56-29)40-30(57-41)20-32(58-40)47-35-38(50)27-17-9-10-18-28(27)39(35)51/h1-6,9-14,17-20,25-26,38,50H,7-8,15-16,21-22H2
InChIKeyUPGOJSKZXYZPLO-UHFFFAOYSA-N
XLogP8.66
TPSA148.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
tetrabenzyl 4-[(1,3-dioxoinden-2-ylidene)methyl]-11-[(E)-(1-hydroxy-3-oxo-1H-inden-2-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 167064119
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
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
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
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 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
tetrabenzyl 6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14-[(E)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-2-ylidene)methyl]-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,13,13-tetracarboxylate
CID 167064721
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=Nc2cc3sc4c5c(sc4c3s2)C=C(N=C2C(=O)C3CCCCC3C2=O)C5(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is UPGOJSKZXYZPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O8S3/c48-36-25-15-7-8-16-26(25)37(49)34(36)46-31-19-29-33(45(31,43(52)54-21-23-11-3-1-4-12-23)44(53)55-22-24-13-5-2-6-14-24)41-42(56-29)40-30(57-41)20-32(58-40)47-35-38(50)27-17-9-10-18-28(27)39(35)51/h1-6,9-14,17-20,25-26,38,50H,7-8,15-16,21-22H2.
What are the key properties of 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?
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 has a molecular weight of 824.96 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174006636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).