bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate

C99H59N11O27S12 — CID 158275581

IUPACbis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)/C=C/C(C)=O)ccc(OC(=O)/C=C/C(C)=O)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)/C=C/C)ccc(OC(=O)/C=C/C)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C#CC)ccc(OC(=O)C#CC)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1.[C-]#[N+]C(C(C)=O)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1
InChIInChI=1S/C20H12N2O6S2.C18H12N2O4S2.C18H8N2O4S2.C15H11NO5S2.2C14H8N2O4S2/c1-11(23)4-8-16(25)27-14-6-7-15(28-17(26)9-5-12(2)24)19-18(14)29-20(30-19)13(10-21)22-3;2*1-4-6-14(21)23-12-8-9-13(24-15(22)7-5-2)17-16(12)25-18(26-17)11(10-19)20-3;1-7(17)12(16-4)15-22-13-10(20-8(2)18)5-6-11(14(13)23-15)21-9(3)19;2*1-7(17)19-10-4-5-11(20-8(2)18)13-12(10)21-14(22-13)9(6-15)16-3/h4-9H,1-2H3;4-9H,1-2H3;8-9H,1-2H3;5-6H,1-3H3;2*4-5H,1-2H3/b8-4+,9-5+;6-4+,7-5+;;;;
InChIKeyGJOIXOZVHMVDHL-MOVRDVTPSA-N
MW2219.41 g/mol
LogP21.52
Rot. Bonds19

About bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate

bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate (PubChem CID 158275581) has the molecular formula C99H59N11O27S12 and a molecular weight of 2219.41 g/mol. Its IUPAC name is bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate.

Molecular Properties

Compound Namebis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate
PubChem CID158275581
Molecular FormulaC99H59N11O27S12
Molecular Weight2219.41 g/mol
Exact Mass2217.02
IUPAC Namebis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)/C=C/C(C)=O)ccc(OC(=O)/C=C/C(C)=O)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)/C=C/C)ccc(OC(=O)/C=C/C)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C#CC)ccc(OC(=O)C#CC)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1.[C-]#[N+]C(C(C)=O)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1
InChIInChI=1S/C20H12N2O6S2.C18H12N2O4S2.C18H8N2O4S2.C15H11NO5S2.2C14H8N2O4S2/c1-11(23)4-8-16(25)27-14-6-7-15(28-17(26)9-5-12(2)24)19-18(14)29-20(30-19)13(10-21)22-3;2*1-4-6-14(21)23-12-8-9-13(24-15(22)7-5-2)17-16(12)25-18(26-17)11(10-19)20-3;1-7(17)12(16-4)15-22-13-10(20-8(2)18)5-6-11(14(13)23-15)21-9(3)19;2*1-7(17)19-10-4-5-11(20-8(2)18)13-12(10)21-14(22-13)9(6-15)16-3/h4-9H,1-2H3;4-9H,1-2H3;8-9H,1-2H3;5-6H,1-3H3;2*4-5H,1-2H3/b8-4+,9-5+;6-4+,7-5+;;;;
InChIKeyGJOIXOZVHMVDHL-MOVRDVTPSA-N
XLogP21.52
TPSA511.92 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds19
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002219.41
LogP ≤ 521.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate?
The IUPAC name of bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate (CID 158275581) is bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate.
What is the SMILES notation for bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate?
The canonical SMILES for bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)/C=C/C(C)=O)ccc(OC(=O)/C=C/C(C)=O)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)/C=C/C)ccc(OC(=O)/C=C/C)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C#CC)ccc(OC(=O)C#CC)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1.[C-]#[N+]C(C#N)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1.[C-]#[N+]C(C(C)=O)=C1Sc2c(OC(C)=O)ccc(OC(C)=O)c2S1.
What is the InChIKey of bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate?
The InChIKey is GJOIXOZVHMVDHL-MOVRDVTPSA-N. The full InChI is InChI=1S/C20H12N2O6S2.C18H12N2O4S2.C18H8N2O4S2.C15H11NO5S2.2C14H8N2O4S2/c1-11(23)4-8-16(25)27-14-6-7-15(28-17(26)9-5-12(2)24)19-18(14)29-20(30-19)13(10-21)22-3;2*1-4-6-14(21)23-12-8-9-13(24-15(22)7-5-2)17-16(12)25-18(26-17)11(10-19)20-3;1-7(17)12(16-4)15-22-13-10(20-8(2)18)5-6-11(14(13)23-15)21-9(3)19;2*1-7(17)19-10-4-5-11(20-8(2)18)13-12(10)21-14(22-13)9(6-15)16-3/h4-9H,1-2H3;4-9H,1-2H3;8-9H,1-2H3;5-6H,1-3H3;2*4-5H,1-2H3/b8-4+,9-5+;6-4+,7-5+;;;;.
What are the key properties of bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate?
bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate has a molecular weight of 2219.41 g/mol, XLogP of 21.52, 19 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-acetyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] acetate);[4-acetyloxy-2-(1-isocyano-2-oxopropylidene)-1,3-benzodithiol-7-yl] acetate;[4-[(E)-but-2-enoyl]oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] (E)-but-2-enoate;[4-but-2-ynoyloxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] but-2-ynoate;[2-[cyano(isocyano)methylidene]-4-[(E)-4-oxopent-2-enoyl]oxy-1,3-benzodithiol-7-yl] (E)-4-oxopent-2-enoate is sourced from PubChem (CID 158275581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).