Ni-(S)-BPB-Gly

Catalog Number	ACM96293195-1
CAS	96293-19-5
Structure
Synonyms	Ni-(S)-BPB-GLy(S)-[O-[(N-Benzylprolyl)amino](phenyl)methyleneiminoacetate(2-)-N,N',N''-nickel(II)
Molecular Weight	499.2
Molecular Formula	C27H26N3NiO3
Canonical SMILES	C1CC(N(C1)CC2=CC=CC=C2)C(=O)[N-]C3=CC=CC=C3C(=NCC(=O)O)C4=CC=CC=C4.[Ni]
InChI	InChI=1S/C27H27N3O3.Ni/c31-25(32)18-28-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)29-27(33)24-16-9-17-30(24)19-20-10-3-1-4-11-20;/h1-8,10-15,24H,9,16-19H2,(H2,28,29,31,32,33);/p-1/t24-;/m0./s1
InChI Key	DRZQCPMTUIIOMU-JIDHJSLPSA-M
Melting Point	219-222 °C
Purity	98%
Appearance	Solid
Complexity	689
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Exact Mass	498.132758
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isomeric SMILES	C1C[C@H](N(C1)CC2=CC=CC=C2)C(=O)[N-]C3=CC=CC=C3C(=NCC(=O)O)C4=CC=CC=C4.[Ni]
Monoisotopic Mass	498.132758
Rotatable Bond Count	4
Topological Polar Surface Area	71 Ų