benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate

C42H17N7O6S2 — CID 167053826

IUPACbenzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c4nn(C(=O)OCc5ccccc5)nc4c4cc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5O)sc4c3s1)C2=O
InChIInChI=1S/C42H17N7O6S2/c43-14-20-6-26-27(7-21(20)15-44)37(51)32(36(26)50)12-24-10-30-34-35(48-49(47-34)42(54)55-18-19-4-2-1-3-5-19)31-11-25(57-41(31)40(30)56-24)13-33-38(52)28-8-22(16-45)23(17-46)9-29(28)39(33)53/h1-13,36,50H,18H2/b32-12-
InChIKeyAKTBQPUETKJSET-ULTCEKQJSA-N
MW779.77 g/mol
LogP7.31
Rot. Bonds4

About benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate

benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate (PubChem CID 167053826) has the molecular formula C42H17N7O6S2 and a molecular weight of 779.77 g/mol. Its IUPAC name is benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate.

Molecular Properties

Compound Namebenzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
PubChem CID167053826
Molecular FormulaC42H17N7O6S2
Molecular Weight779.77 g/mol
Exact Mass779.07
IUPAC Namebenzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c4nn(C(=O)OCc5ccccc5)nc4c4cc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5O)sc4c3s1)C2=O
InChIInChI=1S/C42H17N7O6S2/c43-14-20-6-26-27(7-21(20)15-44)37(51)32(36(26)50)12-24-10-30-34-35(48-49(47-34)42(54)55-18-19-4-2-1-3-5-19)31-11-25(57-41(31)40(30)56-24)13-33-38(52)28-8-22(16-45)23(17-46)9-29(28)39(33)53/h1-13,36,50H,18H2/b32-12-
InChIKeyAKTBQPUETKJSET-ULTCEKQJSA-N
XLogP7.31
TPSA223.61 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate with MolForge

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Related Compounds

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 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
CID 167051078
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
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
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[(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
tetrabenzyl 4-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-11-[(Z)-(1-hydroxy-3-oxo-1H-cyclopenta[b]naphthalen-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 167060014
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 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
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
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 2,7-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
CID 167050804

Frequently Asked Questions

What is the IUPAC name of benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?
The IUPAC name of benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate (CID 167053826) is benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate.
What is the SMILES notation for benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?
The canonical SMILES for benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate is N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c4nn(C(=O)OCc5ccccc5)nc4c4cc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5O)sc4c3s1)C2=O.
What is the InChIKey of benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?
The InChIKey is AKTBQPUETKJSET-ULTCEKQJSA-N. The full InChI is InChI=1S/C42H17N7O6S2/c43-14-20-6-26-27(7-21(20)15-44)37(51)32(36(26)50)12-24-10-30-34-35(48-49(47-34)42(54)55-18-19-4-2-1-3-5-19)31-11-25(57-41(31)40(30)56-24)13-33-38(52)28-8-22(16-45)23(17-46)9-29(28)39(33)53/h1-13,36,50H,18H2/b32-12-.
What are the key properties of benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?
benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate has a molecular weight of 779.77 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-14-[(Z)-(5,6-dicyano-1-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate is sourced from PubChem (CID 167053826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).