benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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

C41H23NO6S4 — CID 167051579

IUPACbenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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
SMILESO=C1/C(=C/c2cc3sc4c5sc6cc(C=C7C(=O)c8ccccc8C7=O)sc6c5n(C(=O)OCc5ccccc5)c4c3s2)COCc2ccccc21
InChIInChI=1S/C41H23NO6S4/c43-34-23(20-47-19-22-10-4-5-11-26(22)34)14-24-16-30-37(49-24)32-39(51-30)40-33(42(32)41(46)48-18-21-8-2-1-3-9-21)38-31(52-40)17-25(50-38)15-29-35(44)27-12-6-7-13-28(27)36(29)45/h1-17H,18-20H2/b23-14+
InChIKeyYOYOBFAOJLBWLX-OEAKJJBVSA-N
MW753.90 g/mol
LogP10.79
Rot. Bonds4

About benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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

benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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 (PubChem CID 167051579) has the molecular formula C41H23NO6S4 and a molecular weight of 753.90 g/mol. Its IUPAC name is benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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.

Molecular Properties

Compound Namebenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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
PubChem CID167051579
Molecular FormulaC41H23NO6S4
Molecular Weight753.90 g/mol
Exact Mass753.04
IUPAC Namebenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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
SMILESO=C1/C(=C/c2cc3sc4c5sc6cc(C=C7C(=O)c8ccccc8C7=O)sc6c5n(C(=O)OCc5ccccc5)c4c3s2)COCc2ccccc21
InChIInChI=1S/C41H23NO6S4/c43-34-23(20-47-19-22-10-4-5-11-26(22)34)14-24-16-30-37(49-24)32-39(51-30)40-33(42(32)41(46)48-18-21-8-2-1-3-9-21)38-31(52-40)17-25(50-38)15-29-35(44)27-12-6-7-13-28(27)36(29)45/h1-17H,18-20H2/b23-14+
InChIKeyYOYOBFAOJLBWLX-OEAKJJBVSA-N
XLogP10.79
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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 with MolForge

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Related Compounds

tetrabenzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-3,3,17,17-tetracarboxylate
CID 167059822
dibenzyl 6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(7,8-dicyano-5-oxo-1H-2-benzoxepin-4-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 167059780
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
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
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 2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7-[(Z)-(3-oxo-1H-cyclopenta[b]anthracen-2-ylidene)methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
CID 167064495
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
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-[[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
tetrabenzyl 7,18-bis[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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 167051772
tetrabenzyl 6,18-bis[(1,3-dioxoinden-2-ylidene)methyl]-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 167050643
benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
CID 167050945

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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?
The IUPAC name of benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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 167051579) is benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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.
What is the SMILES notation for benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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?
The canonical SMILES for benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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 is O=C1/C(=C/c2cc3sc4c5sc6cc(C=C7C(=O)c8ccccc8C7=O)sc6c5n(C(=O)OCc5ccccc5)c4c3s2)COCc2ccccc21.
What is the InChIKey of benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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?
The InChIKey is YOYOBFAOJLBWLX-OEAKJJBVSA-N. The full InChI is InChI=1S/C41H23NO6S4/c43-34-23(20-47-19-22-10-4-5-11-26(22)34)14-24-16-30-37(49-24)32-39(51-30)40-33(42(32)41(46)48-18-21-8-2-1-3-9-21)38-31(52-40)17-25(50-38)15-29-35(44)27-12-6-7-13-28(27)36(29)45/h1-17H,18-20H2/b23-14+.
What are the key properties of benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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?
benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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 has a molecular weight of 753.90 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-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 is sourced from PubChem (CID 167051579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).