bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))

C68H82B2N4Ni2O8 — CID 139168361

About bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))

bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+)) (PubChem CID 139168361) has the molecular formula C68H82B2N4Ni2O8 and a molecular weight of 1222.43 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+)).

Molecular Properties

• Compound Name: bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))
• PubChem CID: 139168361
• Molecular Formula: C68H82B2N4Ni2O8
• Molecular Weight: 1222.43 g/mol
• Exact Mass: 1220.50
• IUPAC Name: bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))
• SMILES: CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(B3OC(C)(C)C(C)(C)O3)ccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(B3OC(C)(C)C(C)(C)O3)ccc2[O-])c([O-])c(C(C)(C)C)c1.[Ni+2].[Ni+2]
• InChI: InChI=1S/2C34H43BN2O4.2Ni/c2*1-31(2,3)24-17-23(30(39)26(19-24)32(4,5)6)21-37-28-14-12-11-13-27(28)36-20-22-18-25(15-16-29(22)38)35-40-33(7,8)34(9,10)41-35;;/h2*11-21,38-39H,1-10H3;;/q;;2*+2/p-4/b2*36-20+,37-21+
• InChIKey: HOFIZQYITVLYSR-HQPOTSQHSA-J
• XLogP: 12.45
• TPSA: 178.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.43
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))?

The IUPAC name of bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+)) (CID 139168361) is bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+)).

What is the SMILES notation for bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))?

The canonical SMILES for bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+)) is CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(B3OC(C)(C)C(C)(C)O3)ccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(B3OC(C)(C)C(C)(C)O3)ccc2[O-])c([O-])c(C(C)(C)C)c1.[Ni+2].[Ni+2].

What is the InChIKey of bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))?

The InChIKey is HOFIZQYITVLYSR-HQPOTSQHSA-J. The full InChI is InChI=1S/2C34H43BN2O4.2Ni/c2*1-31(2,3)24-17-23(30(39)26(19-24)32(4,5)6)21-37-28-14-12-11-13-27(28)36-20-22-18-25(15-16-29(22)38)35-40-33(7,8)34(9,10)41-35;;/h2*11-21,38-39H,1-10H3;;/q;;2*+2/p-4/b2*36-20+,37-21+;;.

What are the key properties of bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+))?

bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+)) has a molecular weight of 1222.43 g/mol, XLogP of 12.45, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,4-ditert-butyl-6-[[2-[[2-oxido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]phenolate);bis(nickel(2+)) is sourced from PubChem (CID 139168361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).