2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile

C22H12N4 — CID 74009399

IUPAC2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c(C)c(C)c(=C(C#N)[N+]#[C-])c2cc3ccccc3cc12
InChIInChI=1S/C22H12N4/c1-13-14(2)22(20(12-24)26-4)18-10-16-8-6-5-7-15(16)9-17(18)21(13)19(11-23)25-3/h5-10H,1-2H3
InChIKeyBFCZAEBKKIBVON-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.71
Rot. Bonds

About 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile

2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 74009399) has the molecular formula C22H12N4 and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
PubChem CID74009399
Molecular FormulaC22H12N4
Molecular Weight332.37 g/mol
Exact Mass332.11
IUPAC Name2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c(C)c(C)c(=C(C#N)[N+]#[C-])c2cc3ccccc3cc12
InChIInChI=1S/C22H12N4/c1-13-14(2)22(20(12-24)26-4)18-10-16-8-6-5-7-15(16)9-17(18)21(13)19(11-23)25-3/h5-10H,1-2H3
InChIKeyBFCZAEBKKIBVON-UHFFFAOYSA-N
XLogP3.71
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.71
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

(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 168853168
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662
2-isocyano-2-(2-methylidene-1H-cyclopenta[b]naphthalen-3-ylidene)acetonitrile
CID 72576976
(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile
CID 58083832
6,13-dimethylpentacene;ethane
CID 123724624
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
(2E)-2-isocyano-2-(2-methyl-1-oxocyclopenta[a]naphthalen-3-ylidene)acetonitrile
CID 155626958
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
2-[5-[cyano(isocyano)methylidene]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
CID 22964366
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-(4-methylphenyl)iminoinden-1-ylidene]-2-isocyanoacetonitrile
CID 20816602

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile (CID 74009399) is 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1c(C)c(C)c(=C(C#N)[N+]#[C-])c2cc3ccccc3cc12.
What is the InChIKey of 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is BFCZAEBKKIBVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4/c1-13-14(2)22(20(12-24)26-4)18-10-16-8-6-5-7-15(16)9-17(18)21(13)19(11-23)25-3/h5-10H,1-2H3.
What are the key properties of 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile?
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 332.37 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 74009399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).