benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)

C56H73N3NiO — CID 139047678

About benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)

benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+) (PubChem CID 139047678) has the molecular formula C56H73N3NiO and a molecular weight of 862.91 g/mol. Its IUPAC name is benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+).

Molecular Properties

• Compound Name: benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
• PubChem CID: 139047678
• Molecular Formula: C56H73N3NiO
• Molecular Weight: 862.91 g/mol
• Exact Mass: 861.51
• IUPAC Name: benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
• SMILES: CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)c1cccc(C(C)C)c1[N-]c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Ni+2].c1ccccc1.c1ccccc1
• InChI: InChI=1S/C26H38NO.C18H24N2.2C6H6.Ni/c1-16(2)19-12-11-13-20(17(3)4)23(19)27-22-15-18(25(5,6)7)14-21(24(22)28)26(8,9)10;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-4-6-5-3-1;/h11-17,28H,1-10H3;7-12H,1-6H3;2*1-6H;/q-1;;;;+2/p-1
• InChIKey: DBKNYZPRTJPCOX-UHFFFAOYSA-M
• XLogP: 16.05
• TPSA: 62.94 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.91
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)?

The IUPAC name of benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+) (CID 139047678) is benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+).

What is the SMILES notation for benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)?

The canonical SMILES for benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+) is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)c1cccc(C(C)C)c1[N-]c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Ni+2].c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)?

The InChIKey is DBKNYZPRTJPCOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38NO.C18H24N2.2C6H6.Ni/c1-16(2)19-12-11-13-20(17(3)4)23(19)27-22-15-18(25(5,6)7)14-21(24(22)28)26(8,9)10;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-4-6-5-3-1;/h11-17,28H,1-10H3;7-12H,1-6H3;2*1-6H;/q-1;;;;+2/p-1.

What are the key properties of benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)?

benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+) has a molecular weight of 862.91 g/mol, XLogP of 16.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+) is sourced from PubChem (CID 139047678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).