2-(4-tert-butylphenyl)-7-fluoranyl-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium

Systemtic Name: 2-(4-tert-butylphenyl)-7-fluoranyl-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium Openeye Name: 2-(4-tert-butylphenyl)-7-fluoro-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium CAS Name: 2-(4-tert-butylphenyl)-7-fluoro-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium IUPAC Name: 2-(4-tert-butylphenyl)-7-fluoro-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium Traditional Name: 2-(4-tert-butylphenyl)-7-fluoro-5-(4-methoxyphenyl)-4H-1,3,4-benzotriazepin-1-ium Formula: C25H25FN3O+ MolecularWeight: 402.483903

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NNC(=C3C=C(C=CC3=[NH+]2)F)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NNC(=C3C=C(C=CC3=[NH+]2)F)C4=CC=C(C=C4)OC

InChI

InChI=1S/C25H24FN3O/c1-25(2,3)18-9-5-17(6-10-18)24-27-22-14-11-19(26)15-21(22)23(28-29-24)16-7-12-20(30-4)13-8-16/h5-15,28H,1-4H3/p+1