Hexaazatriphenylenehexacabonitrile

C₁₈N₁₂CAS 105598-27-4384.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈N₁₂
Molar mass: 384.28 g/mol
Exact mass: 384.0369 Da
logP: 0.75Crippen estimate
Polar surface area: 220.1 Å²
H-bond donors / acceptors: 0 / 12
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

105598-27-4

SMILES

C(#N)C1=C(N=C2C(=N1)C3=NC(=C(N=C3C4=NC(=C(N=C24)C#N)C#N)C#N)C#N)C#N

InChIKey

DKHNGUNXLDCATP-UHFFFAOYSA-N

InChI

InChI=1S/C18N12/c19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18

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Work with Hexaazatriphenylenehexacabonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5,6-Dichloro-2,3-dicyanopyrazine56413-95-755 % similar 2,3-Dicyanopyrazine13481-25-945 % similar 4,5-Dicyanoimidazole1122-28-736 % similar 2,6-Pyridinedicarbonitrile2893-33-635 % similar 3-Aminopyrazine-2-carbonitrile25911-65-335 % similar 3-Chloropyrazine-2-carbonitrile55557-52-335 % similar 3,5-Dichloro-2-pyrazinecarbonitrile313339-92-334 % similar 3,6-Dichloropyrazine-2-carbonitrile356783-16-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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