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

C50H34N4O8S4 — CID 167050633

IUPACbenzyl (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
SMILESCC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)/C1=C/c1cc2sc3c(c2s1)C1(CCCCC1)c1c-3sc2cc(/C=C3/C(=O)N(C(=O)OCc4ccccc4)C(=O)C(C#N)=C3C)sc12
InChIInChI=1S/C50H34N4O8S4/c1-26-32(44(55)53(46(57)34(26)22-51)48(59)61-24-28-12-6-3-7-13-28)18-30-20-36-40(63-30)38-42(65-36)43-39(50(38)16-10-5-11-17-50)41-37(66-43)21-31(64-41)19-33-27(2)35(23-52)47(58)54(45(33)56)49(60)62-25-29-14-8-4-9-15-29/h3-4,6-9,12-15,18-21H,5,10-11,16-17,24-25H2,1-2H3/b32-18+,33-19+
InChIKeyJEHBWXLTBLLBRX-XYHIKERESA-N
MW947.11 g/mol
LogP11.33
Rot. Bonds6

About 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

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 (PubChem CID 167050633) has the molecular formula C50H34N4O8S4 and a molecular weight of 947.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID167050633
Molecular FormulaC50H34N4O8S4
Molecular Weight947.11 g/mol
Exact Mass946.13
IUPAC Namebenzyl (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
SMILESCC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)/C1=C/c1cc2sc3c(c2s1)C1(CCCCC1)c1c-3sc2cc(/C=C3/C(=O)N(C(=O)OCc4ccccc4)C(=O)C(C#N)=C3C)sc12
InChIInChI=1S/C50H34N4O8S4/c1-26-32(44(55)53(46(57)34(26)22-51)48(59)61-24-28-12-6-3-7-13-28)18-30-20-36-40(63-30)38-42(65-36)43-39(50(38)16-10-5-11-17-50)41-37(66-43)21-31(64-41)19-33-27(2)35(23-52)47(58)54(45(33)56)49(60)62-25-29-14-8-4-9-15-29/h3-4,6-9,12-15,18-21H,5,10-11,16-17,24-25H2,1-2H3/b32-18+,33-19+
InChIKeyJEHBWXLTBLLBRX-XYHIKERESA-N
XLogP11.33
TPSA174.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.11
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tetrabenzyl 4,11-bis[(E)-(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)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 167051177
2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 167051037
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 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
benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
CID 167050811
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
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 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-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-10,10,20,20-tetracarboxylate
CID 174005148
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[(5,6-dicyano-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 167051649
tribenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,10,13-tricarboxylate
CID 167051857

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)/C1=C/c1cc2sc3c(c2s1)C1(CCCCC1)c1c-3sc2cc(/C=C3/C(=O)N(C(=O)OCc4ccccc4)C(=O)C(C#N)=C3C)sc12.
What is the InChIKey of 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?
The InChIKey is JEHBWXLTBLLBRX-XYHIKERESA-N. The full InChI is InChI=1S/C50H34N4O8S4/c1-26-32(44(55)53(46(57)34(26)22-51)48(59)61-24-28-12-6-3-7-13-28)18-30-20-36-40(63-30)38-42(65-36)43-39(50(38)16-10-5-11-17-50)41-37(66-43)21-31(64-41)19-33-27(2)35(23-52)47(58)54(45(33)56)49(60)62-25-29-14-8-4-9-15-29/h3-4,6-9,12-15,18-21H,5,10-11,16-17,24-25H2,1-2H3/b32-18+,33-19+.
What are the key properties of 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?
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 has a molecular weight of 947.11 g/mol, XLogP of 11.33, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167050633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).