(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile

C20H8N4 — CID 168853223

IUPAC(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/ccc2cc3c/c(=C(\C#N)[N+]#[C-])ccc3cc2c1
InChIInChI=1S/C20H8N4/c1-23-19(11-21)15-5-3-13-8-18-10-16(20(12-22)24-2)6-4-14(18)7-17(13)9-15/h3-10H/b19-15-,20-16+
InChIKeyPBPLXJUHOSUGKD-VBGLAJCLSA-N
MW304.31 g/mol
LogP3.10
Rot. Bonds

About (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 168853223) has the molecular formula C20H8N4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
PubChem CID168853223
Molecular FormulaC20H8N4
Molecular Weight304.31 g/mol
Exact Mass304.07
IUPAC Name(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/ccc2cc3c/c(=C(\C#N)[N+]#[C-])ccc3cc2c1
InChIInChI=1S/C20H8N4/c1-23-19(11-21)15-5-3-13-8-18-10-16(20(12-22)24-2)6-4-14(18)7-17(13)9-15/h3-10H/b19-15-,20-16+
InChIKeyPBPLXJUHOSUGKD-VBGLAJCLSA-N
XLogP3.10
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
[cyano-[6-(dicyanomethylidene)naphthalen-2-ylidene]methyl]-methylidyneazanium
CID 123823276
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
2-[(17E)-17-[cyano(isocyano)methylidene]-5,18-diselena-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1,3,7,9,11,13,15,19-octaen-6-ylidene]propanedinitrile
CID 158685609
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153465452
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
2-[(16E)-16-[cyano(isocyano)methylidene]-8,15-diselena-6,17-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1,3,5,9,11,13,17,19-octaen-7-ylidene]propanedinitrile
CID 158291839
2-[(15E)-15-[cyano(isocyano)methylidene]-3,16-dithia-5,14-diazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1,5,7,9,11,13,17,19,21-nonaen-4-ylidene]propanedinitrile
CID 159679323
2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
CID 72576976
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 20685054

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile (CID 168853223) is (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/ccc2cc3c/c(=C(\C#N)[N+]#[C-])ccc3cc2c1.
What is the InChIKey of (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is PBPLXJUHOSUGKD-VBGLAJCLSA-N. The full InChI is InChI=1S/C20H8N4/c1-23-19(11-21)15-5-3-13-8-18-10-16(20(12-22)24-2)6-4-14(18)7-17(13)9-15/h3-10H/b19-15-,20-16+.
What are the key properties of (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 304.31 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 168853223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).