methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate

C114H72N8O18S2 — CID 160535993

IUPACmethyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate
SMILES[C-]#[N+]C(C(=O)OC)=C1c2ccccc2C(=O)c2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2C(=S)c2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2Oc2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2Sc2ccccc21.[C-]#[N+]C(C(=O)OC)=c1c2ccccc2c(=C(C#N)C(=O)OC)c2ccccc12.[C-]#[N+]C(C(=O)OC)=c1c2ccccc2c(=C([N+]#[C-])C(=O)OC)c2ccccc12
InChIInChI=1S/2C22H14N2O4.C18H11NO3.C18H11NO2S.C17H11NO3.C17H11NO2S/c1-23-19(21(25)27-3)17-13-9-5-7-11-15(13)18(20(24-2)22(26)28-4)16-12-8-6-10-14(16)17;1-24-20(22(26)28-3)19-15-10-6-4-8-13(15)18(17(12-23)21(25)27-2)14-9-5-7-11-16(14)19;1-19-16(18(21)22-2)15-11-7-3-5-9-13(11)17(20)14-10-6-4-8-12(14)15;1-19-16(18(20)21-2)15-11-7-3-5-9-13(11)17(22)14-10-6-4-8-12(14)15;2*1-18-16(17(19)20-2)15-11-7-3-5-9-13(11)21-14-10-6-4-8-12(14)15/h5-12H,3-4H3;4-11H,2-3H3;2*3-10H,2H3;2*3-10H,2H3/b19-17-,20-18-;18-17-,20-19-;;;;
InChIKeyQWDWQGFZJUKXOW-PLPUIRLNSA-N
MW1906.00 g/mol
LogP18.78
Rot. Bonds8

About methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate

methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate (PubChem CID 160535993) has the molecular formula C114H72N8O18S2 and a molecular weight of 1906.00 g/mol. Its IUPAC name is methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate
PubChem CID160535993
Molecular FormulaC114H72N8O18S2
Molecular Weight1906.00 g/mol
Exact Mass1904.44
IUPAC Namemethyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate
SMILES[C-]#[N+]C(C(=O)OC)=C1c2ccccc2C(=O)c2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2C(=S)c2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2Oc2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2Sc2ccccc21.[C-]#[N+]C(C(=O)OC)=c1c2ccccc2c(=C(C#N)C(=O)OC)c2ccccc12.[C-]#[N+]C(C(=O)OC)=c1c2ccccc2c(=C([N+]#[C-])C(=O)OC)c2ccccc12
InChIInChI=1S/2C22H14N2O4.C18H11NO3.C18H11NO2S.C17H11NO3.C17H11NO2S/c1-23-19(21(25)27-3)17-13-9-5-7-11-15(13)18(20(24-2)22(26)28-4)16-12-8-6-10-14(16)17;1-24-20(22(26)28-3)19-15-10-6-4-8-13(15)18(17(12-23)21(25)27-2)14-9-5-7-11-16(14)19;1-19-16(18(21)22-2)15-11-7-3-5-9-13(11)17(20)14-10-6-4-8-12(14)15;1-19-16(18(20)21-2)15-11-7-3-5-9-13(11)17(22)14-10-6-4-8-12(14)15;2*1-18-16(17(19)20-2)15-11-7-3-5-9-13(11)21-14-10-6-4-8-12(14)15/h5-12H,3-4H3;4-11H,2-3H3;2*3-10H,2H3;2*3-10H,2H3/b19-17-,20-18-;18-17-,20-19-;;;;
InChIKeyQWDWQGFZJUKXOW-PLPUIRLNSA-N
XLogP18.78
TPSA291.01 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001906.00
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
CID 22978657
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
CID 13021980
N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid
CID 175345081
methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate
CID 3291845
methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
CID 76662087
2-[(9E)-9-[cyano(isocyano)methylidene]xanthen-3-yl]oxyethyl 2-methylprop-2-enoate
CID 155655950
N,N-diphenylaniline;ethane;2-isocyano-2-xanthen-9-ylideneacetonitrile;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;perylene;pyrene;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one;2,3,4,5-tetraphenylfuran
CID 159968056
2-(3-oxo-1-benzofuran-2-ylidene)-N-phenylacetamide
CID 57126408

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate?
The IUPAC name of methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate (CID 160535993) is methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate.
What is the SMILES notation for methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate?
The canonical SMILES for methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate is [C-]#[N+]C(C(=O)OC)=C1c2ccccc2C(=O)c2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2C(=S)c2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2Oc2ccccc21.[C-]#[N+]C(C(=O)OC)=C1c2ccccc2Sc2ccccc21.[C-]#[N+]C(C(=O)OC)=c1c2ccccc2c(=C(C#N)C(=O)OC)c2ccccc12.[C-]#[N+]C(C(=O)OC)=c1c2ccccc2c(=C([N+]#[C-])C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate?
The InChIKey is QWDWQGFZJUKXOW-PLPUIRLNSA-N. The full InChI is InChI=1S/2C22H14N2O4.C18H11NO3.C18H11NO2S.C17H11NO3.C17H11NO2S/c1-23-19(21(25)27-3)17-13-9-5-7-11-15(13)18(20(24-2)22(26)28-4)16-12-8-6-10-14(16)17;1-24-20(22(26)28-3)19-15-10-6-4-8-13(15)18(17(12-23)21(25)27-2)14-9-5-7-11-16(14)19;1-19-16(18(21)22-2)15-11-7-3-5-9-13(11)17(20)14-10-6-4-8-12(14)15;1-19-16(18(20)21-2)15-11-7-3-5-9-13(11)17(22)14-10-6-4-8-12(14)15;2*1-18-16(17(19)20-2)15-11-7-3-5-9-13(11)21-14-10-6-4-8-12(14)15/h5-12H,3-4H3;4-11H,2-3H3;2*3-10H,2H3;2*3-10H,2H3/b19-17-,20-18-;18-17-,20-19-;;;;.
What are the key properties of methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate?
methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate has a molecular weight of 1906.00 g/mol, XLogP of 18.78, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate is sourced from PubChem (CID 160535993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).