[(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide

C18H9F3N4 — CID 58058857

IUPAC[(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1\c2ccc(C)cc2/C(=N\C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H9F3N4/c1-10-3-5-13-14(7-10)16(24-9-22)12-6-4-11(18(19,20)21)8-15(12)17(13)25-23-2/h3-8H,1H3/b24-16-,25-17+
InChIKeyYBHDEXMRGYOOQG-DRPBVWSQSA-N
MW338.29 g/mol
LogP4.32
Rot. Bonds

About [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide

[(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide (PubChem CID 58058857) has the molecular formula C18H9F3N4 and a molecular weight of 338.29 g/mol. Its IUPAC name is [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide.

Molecular Properties

Compound Name[(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide
PubChem CID58058857
Molecular FormulaC18H9F3N4
Molecular Weight338.29 g/mol
Exact Mass338.08
IUPAC Name[(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1\c2ccc(C)cc2/C(=N\C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H9F3N4/c1-10-3-5-13-14(7-10)16(24-9-22)12-6-4-11(18(19,20)21)8-15(12)17(13)25-23-2/h3-8H,1H3/b24-16-,25-17+
InChIKeyYBHDEXMRGYOOQG-DRPBVWSQSA-N
XLogP4.32
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide?
The IUPAC name of [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide (CID 58058857) is [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide.
What is the SMILES notation for [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide?
The canonical SMILES for [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide is [C-]#[N+]/N=C1\c2ccc(C)cc2/C(=N\C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide?
The InChIKey is YBHDEXMRGYOOQG-DRPBVWSQSA-N. The full InChI is InChI=1S/C18H9F3N4/c1-10-3-5-13-14(7-10)16(24-9-22)12-6-4-11(18(19,20)21)8-15(12)17(13)25-23-2/h3-8H,1H3/b24-16-,25-17+.
What are the key properties of [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide?
[(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide has a molecular weight of 338.29 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10E)-10-isocyanoimino-2-methyl-6-(trifluoromethyl)anthracen-9-ylidene]cyanamide is sourced from PubChem (CID 58058857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).