nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)

C42H30N8NiO6 — CID 139075908

IUPACnickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)
SMILESO=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1.[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C16H11N3O3.2C5H5N.Ni/c2*20-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)19(21)22;2*1-2-4-6-5-3-1;/h2*1-10,20H;2*1-5H;/q;;;;+2/p-2/b2*18-17+;;;
InChIKeyVSQCLUUYGVHQRQ-KTLGJLLMSA-L
MW801.45 g/mol
LogP10.63
Rot. Bonds6

About nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)

nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine) (PubChem CID 139075908) has the molecular formula C42H30N8NiO6 and a molecular weight of 801.45 g/mol. Its IUPAC name is nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine).

Molecular Properties

Compound Namenickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)
PubChem CID139075908
Molecular FormulaC42H30N8NiO6
Molecular Weight801.45 g/mol
Exact Mass800.16
IUPAC Namenickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)
SMILESO=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1.[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C16H11N3O3.2C5H5N.Ni/c2*20-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)19(21)22;2*1-2-4-6-5-3-1;/h2*1-10,20H;2*1-5H;/q;;;;+2/p-2/b2*18-17+;;;
InChIKeyVSQCLUUYGVHQRQ-KTLGJLLMSA-L
XLogP10.63
TPSA207.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.45
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)?
The IUPAC name of nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine) (CID 139075908) is nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine).
What is the SMILES notation for nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)?
The canonical SMILES for nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine) is O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1.[Ni+2].c1ccncc1.c1ccncc1.
What is the InChIKey of nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)?
The InChIKey is VSQCLUUYGVHQRQ-KTLGJLLMSA-L. The full InChI is InChI=1S/2C16H11N3O3.2C5H5N.Ni/c2*20-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)19(21)22;2*1-2-4-6-5-3-1;/h2*1-10,20H;2*1-5H;/q;;;;+2/p-2/b2*18-17+;;;.
What are the key properties of nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine)?
nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine) has a molecular weight of 801.45 g/mol, XLogP of 10.63, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(1-[(4-nitrophenyl)diazenyl]naphthalen-2-olate);bis(pyridine) is sourced from PubChem (CID 139075908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).