nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)

C42H32N6NiO3 — CID 139140411

IUPACnickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
SMILESC1CCOC1.[Ni+2].[O-]c1c(/N=N/c2ccccn2)c2ccccc2c2ccccc12.[O-]c1c(/N=N/c2ccccn2)c2ccccc2c2ccccc12
InChIInChI=1S/2C19H13N3O.C4H8O.Ni/c2*23-19-16-10-4-2-8-14(16)13-7-1-3-9-15(13)18(19)22-21-17-11-5-6-12-20-17;1-2-4-5-3-1;/h2*1-12,23H;1-4H2;/q;;;+2/p-2/b2*22-21+;;
InChIKeyHVXVVYWQXRLIGF-BACUICQSSA-L
MW727.45 g/mol
LogP10.55
Rot. Bonds4

About nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)

nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate) (PubChem CID 139140411) has the molecular formula C42H32N6NiO3 and a molecular weight of 727.45 g/mol. Its IUPAC name is nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate).

Molecular Properties

Compound Namenickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
PubChem CID139140411
Molecular FormulaC42H32N6NiO3
Molecular Weight727.45 g/mol
Exact Mass726.19
IUPAC Namenickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
SMILESC1CCOC1.[Ni+2].[O-]c1c(/N=N/c2ccccn2)c2ccccc2c2ccccc12.[O-]c1c(/N=N/c2ccccn2)c2ccccc2c2ccccc12
InChIInChI=1S/2C19H13N3O.C4H8O.Ni/c2*23-19-16-10-4-2-8-14(16)13-7-1-3-9-15(13)18(19)22-21-17-11-5-6-12-20-17;1-2-4-5-3-1;/h2*1-12,23H;1-4H2;/q;;;+2/p-2/b2*22-21+;;
InChIKeyHVXVVYWQXRLIGF-BACUICQSSA-L
XLogP10.55
TPSA130.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.45
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
2,4-Ditert-butyl-6-phenylazanidylphenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(3+);toluene;perchlorate
CID 139127174
2,4-Ditert-butyl-6-phenylazanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135938
2,4-Ditert-butyl-6-(3,5-ditert-butylphenyl)azanidylphenolate;osmium(2+);bis(phenyl(pyridin-2-yl)diazene)
CID 139135941
Manganese(2+);bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 139140410
Bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);molybdenum;bis(oxygen(2-))
CID 139142974
Chromium(2+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate)
CID 139142975
Chromium(3+);bis(2,4-ditert-butyl-6-(pyridin-2-yldiazenyl)phenolate);triiodide
CID 139142976
Cobalt(2+);bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 168339004
Bis[1-(2-pyridylazo)-2-naphtholato]copper(II)
CID 146014520
ethane;3-methyl-1-(pyridin-2-yldiazenyl)-6H-naphthalen-6-id-2-ol;3-methyl-1-(pyridin-2-yldiazenyl)naphthalen-2-ol;tungsten
CID 160319179
zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate
CID 139140409

Frequently Asked Questions

What is the IUPAC name of nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)?
The IUPAC name of nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate) (CID 139140411) is nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate).
What is the SMILES notation for nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)?
The canonical SMILES for nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate) is C1CCOC1.[Ni+2].[O-]c1c(/N=N/c2ccccn2)c2ccccc2c2ccccc12.[O-]c1c(/N=N/c2ccccn2)c2ccccc2c2ccccc12.
What is the InChIKey of nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)?
The InChIKey is HVXVVYWQXRLIGF-BACUICQSSA-L. The full InChI is InChI=1S/2C19H13N3O.C4H8O.Ni/c2*23-19-16-10-4-2-8-14(16)13-7-1-3-9-15(13)18(19)22-21-17-11-5-6-12-20-17;1-2-4-5-3-1;/h2*1-12,23H;1-4H2;/q;;;+2/p-2/b2*22-21+;;.
What are the key properties of nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)?
nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate) has a molecular weight of 727.45 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate) is sourced from PubChem (CID 139140411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).