[3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate

C42H22N4O4 — CID 21040498

IUPAC[3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1/c2ccccc2Cc2c(C(=O)Oc3cccc(OC(=O)c4cccc5c4Cc4ccccc4/C5=C(/C#N)[N+]#[C-])c3)cccc21
InChIInChI=1S/C42H22N4O4/c1-45-37(23-43)39-29-14-5-3-10-25(29)20-35-31(39)16-8-18-33(35)41(47)49-27-12-7-13-28(22-27)50-42(48)34-19-9-17-32-36(34)21-26-11-4-6-15-30(26)40(32)38(24-44)46-2/h3-19,22H,20-21H2/b39-37-,40-38+
InChIKeyYXJWTDYWWJMNBN-NGHPONOGSA-N
MW646.66 g/mol
LogP8.34
Rot. Bonds4

About [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate

[3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate (PubChem CID 21040498) has the molecular formula C42H22N4O4 and a molecular weight of 646.66 g/mol. Its IUPAC name is [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate.

Molecular Properties

Compound Name[3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate
PubChem CID21040498
Molecular FormulaC42H22N4O4
Molecular Weight646.66 g/mol
Exact Mass646.16
IUPAC Name[3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1/c2ccccc2Cc2c(C(=O)Oc3cccc(OC(=O)c4cccc5c4Cc4ccccc4/C5=C(/C#N)[N+]#[C-])c3)cccc21
InChIInChI=1S/C42H22N4O4/c1-45-37(23-43)39-29-14-5-3-10-25(29)20-35-31(39)16-8-18-33(35)41(47)49-27-12-7-13-28(22-27)50-42(48)34-19-9-17-32-36(34)21-26-11-4-6-15-30(26)40(32)38(24-44)46-2/h3-19,22H,20-21H2/b39-37-,40-38+
InChIKeyYXJWTDYWWJMNBN-NGHPONOGSA-N
XLogP8.34
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate 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

2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
CID 76826386
2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
CID 72576976
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
benzyl 9H-fluorene-1-carboxylate
CID 148546959
9H-fluorene-1-carboxamide
CID 18474131
9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate
CID 90720769
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
S-[4-[4-[(9E)-9-[cyano(isocyano)methylidene]fluorene-4-carbonyl]sulfanylphenyl]sulfonylphenyl] (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carbothioate
CID 21040492
bis(3-aminophenyl) benzene-1,2-dicarboxylate
CID 140718881
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272

Frequently Asked Questions

What is the IUPAC name of [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate?
The IUPAC name of [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate (CID 21040498) is [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate.
What is the SMILES notation for [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate?
The canonical SMILES for [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate is [C-]#[N+]/C(C#N)=C1/c2ccccc2Cc2c(C(=O)Oc3cccc(OC(=O)c4cccc5c4Cc4ccccc4/C5=C(/C#N)[N+]#[C-])c3)cccc21.
What is the InChIKey of [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate?
The InChIKey is YXJWTDYWWJMNBN-NGHPONOGSA-N. The full InChI is InChI=1S/C42H22N4O4/c1-45-37(23-43)39-29-14-5-3-10-25(29)20-35-31(39)16-8-18-33(35)41(47)49-27-12-7-13-28(22-27)50-42(48)34-19-9-17-32-36(34)21-26-11-4-6-15-30(26)40(32)38(24-44)46-2/h3-19,22H,20-21H2/b39-37-,40-38+.
What are the key properties of [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate?
[3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate has a molecular weight of 646.66 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(10Z)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carbonyl]oxyphenyl] (10E)-10-[cyano(isocyano)methylidene]-9H-anthracene-1-carboxylate is sourced from PubChem (CID 21040498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).