(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile

C17H5F3N4 — CID 59422623

IUPAC(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc/c(=C(\C#N)[N+]#[C-])c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H5F3N4/c1-23-15(8-21)12-5-6-13(16(9-22)24-2)14-7-10(17(18,19)20)3-4-11(12)14/h3-7H/b15-12-,16-13-
InChIKeyHKMWSUXZJOXWCB-BNXAACBSSA-N
MW322.25 g/mol
LogP2.96
Rot. Bonds

About (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 59422623) has the molecular formula C17H5F3N4 and a molecular weight of 322.25 g/mol. Its IUPAC name is (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile
PubChem CID59422623
Molecular FormulaC17H5F3N4
Molecular Weight322.25 g/mol
Exact Mass322.05
IUPAC Name(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc/c(=C(\C#N)[N+]#[C-])c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H5F3N4/c1-23-15(8-21)12-5-6-13(16(9-22)24-2)14-7-10(17(18,19)20)3-4-11(12)14/h3-7H/b15-12-,16-13-
InChIKeyHKMWSUXZJOXWCB-BNXAACBSSA-N
XLogP2.96
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile (CID 59422623) is (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/cc/c(=C(\C#N)[N+]#[C-])c2cc(C(F)(F)F)ccc12.
What is the InChIKey of (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is HKMWSUXZJOXWCB-BNXAACBSSA-N. The full InChI is InChI=1S/C17H5F3N4/c1-23-15(8-21)12-5-6-13(16(9-22)24-2)14-7-10(17(18,19)20)3-4-11(12)14/h3-7H/b15-12-,16-13-.
What are the key properties of (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 322.25 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-6-(trifluoromethyl)naphthalen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59422623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).