benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)

C54H65N3NiO2 — CID 139047679

IUPACbenzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)c1cccc(C(C)C)c1[N-]c1c([O-])c2ccccc2c2ccccc12.CCOCC.[Ni+2].c1ccccc1
InChIInChI=1S/C26H26NO.C18H24N2.C6H6.C4H10O.Ni/c1-16(2)18-14-9-15-19(17(3)4)24(18)27-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)26(25)28;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;1-2-4-6-5-3-1;1-3-5-4-2;/h5-17,28H,1-4H3;7-12H,1-6H3;1-6H;3-4H2,1-2H3;/q-1;;;;+2/p-1
InChIKeyXRMASHVULHJGAY-UHFFFAOYSA-M
MW846.83 g/mol
LogP15.12
Rot. Bonds7

About benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)

benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+) (PubChem CID 139047679) has the molecular formula C54H65N3NiO2 and a molecular weight of 846.83 g/mol. Its IUPAC name is benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+).

Molecular Properties

Compound Namebenzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)
PubChem CID139047679
Molecular FormulaC54H65N3NiO2
Molecular Weight846.83 g/mol
Exact Mass845.44
IUPAC Namebenzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)c1cccc(C(C)C)c1[N-]c1c([O-])c2ccccc2c2ccccc12.CCOCC.[Ni+2].c1ccccc1
InChIInChI=1S/C26H26NO.C18H24N2.C6H6.C4H10O.Ni/c1-16(2)18-14-9-15-19(17(3)4)24(18)27-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)26(25)28;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;1-2-4-6-5-3-1;1-3-5-4-2;/h5-17,28H,1-4H3;7-12H,1-6H3;1-6H;3-4H2,1-2H3;/q-1;;;;+2/p-1
InChIKeyXRMASHVULHJGAY-UHFFFAOYSA-M
XLogP15.12
TPSA72.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.83
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)
CID 139151492
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium;hexafluorophosphate
CID 139151493
Bis(propan-2-olate);bis(1-[2-(pyridin-2-ylmethylideneamino)naphthalen-1-yl]naphthalen-2-olate);titanium(4+)
CID 139043888
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
Bis{mu-1-[(2-oxidophenyl)iminomethyl]-2-naphtholato}bis[pyridinecopper(II)]
CID 139078158
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139133128
2,4-Ditert-butyl-6-phenylazanidylphenolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139133130
Nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 139140411
2,4-ditert-butyl-6-[[2-[(S)-methoxy(pyridin-2-yl)methyl]azanidylphenyl]methylideneamino]phenolate;nickel(2+)
CID 139173502
copper 2,4-ditert-butyl-6-[[2-[(S)-methoxy(pyridin-2-yl)methyl]azanidylphenyl]methylideneamino]phenolate
CID 139173504
2,4-ditert-butyl-6-[[2-[(R)-methoxy(pyridin-2-yl)methyl]azanidylphenyl]methylideneamino]phenolate;nickel(2+)
CID 139173505
bis(2,4-ditert-butyl-6-[[2-[(S)-methoxy(pyridin-2-yl)methyl]azanidylphenyl]methylideneamino]phenolate);bis(iron(3+));oxygen(2-)
CID 168302773

Frequently Asked Questions

What is the IUPAC name of benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)?
The IUPAC name of benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+) (CID 139047679) is benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+).
What is the SMILES notation for benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)?
The canonical SMILES for benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+) is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)c1cccc(C(C)C)c1[N-]c1c([O-])c2ccccc2c2ccccc12.CCOCC.[Ni+2].c1ccccc1.
What is the InChIKey of benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)?
The InChIKey is XRMASHVULHJGAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26NO.C18H24N2.C6H6.C4H10O.Ni/c1-16(2)18-14-9-15-19(17(3)4)24(18)27-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)26(25)28;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;1-2-4-6-5-3-1;1-3-5-4-2;/h5-17,28H,1-4H3;7-12H,1-6H3;1-6H;3-4H2,1-2H3;/q-1;;;;+2/p-1.
What are the key properties of benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+)?
benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+) has a molecular weight of 846.83 g/mol, XLogP of 15.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;10-[2,6-di(propan-2-yl)phenyl]azanidylphenanthren-9-olate;ethoxyethane;nickel(2+) is sourced from PubChem (CID 139047679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).