tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boron(1-); zinc; hydrate

Systemtic Name: tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boron(1-); zinc; hydrate Openeye Name: tris[3-(4-isopropylphenyl)-5-methyl-pyrazol-1-yl]boron(1-); zinc; hydrate CAS Name: tris[5-methyl-3-(4-propan-2-ylphenyl)-1-pyrazolyl]boron(1-); zinc; hydrate IUPAC Name: tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boron(1-); zinc; hydrate Traditional Name: tris(5-methyl-3-p-cumenyl-pyrazol-1-yl)boron(1-); zinc; hydrate Formula: C39H47BN6OZn- MolecularWeight: 692.05008

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

[B-](N1C(=CC(=N1)C2=CC=C(C=C2)C(C)C)C)(N3C(=CC(=N3)C4=CC=C(C=C4)C(C)C)C)N5C(=CC(=N5)C6=CC=C(C=C6)C(C)C)C.O.[Zn]

Isomeric SMILES

[B-](N1C(=CC(=N1)C2=CC=C(C=C2)C(C)C)C)(N3C(=CC(=N3)C4=CC=C(C=C4)C(C)C)C)N5C(=CC(=N5)C6=CC=C(C=C6)C(C)C)C.O.[Zn]

InChI

InChI=1S/C39H45BN6.H2O.Zn/c1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;;/h10-27H,1-9H3;1H2;/q-1;;