bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine)

C96H84N16Ni2O6 — CID 139074356

About bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine)

bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine) (PubChem CID 139074356) has the molecular formula C96H84N16Ni2O6 and a molecular weight of 1675.22 g/mol. Its IUPAC name is bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine).

Molecular Properties

• Compound Name: bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine)
• PubChem CID: 139074356
• Molecular Formula: C96H84N16Ni2O6
• Molecular Weight: 1675.22 g/mol
• Exact Mass: 1672.55
• IUPAC Name: bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine)
• SMILES: [Ni+2].[Ni+2].[O-]/C(=N\N=C\c1ccccc1[O-])c1cc2ccccc2cc1O.[O-]/C(=N\N=C\c1ccccc1[O-])c1cc2ccccc2cc1O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C18H14N2O3.12C5H5N.2Ni/c2*21-16-8-4-3-7-14(16)11-19-20-18(23)15-9-12-5-1-2-6-13(12)10-17(15)22;12*1-2-4-6-5-3-1;;/h2*1-11,21-22H,(H,20,23);12*1-5H;;/q;;;;;;;;;;;;;;2*+2/p-4/b2*19-11+
• InChIKey: WVXXMFRHDSEJBL-UQONNWTCSA-J
• XLogP: 16.49
• TPSA: 336.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.22
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine)?

The IUPAC name of bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine) (CID 139074356) is bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine).

What is the SMILES notation for bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine)?

The canonical SMILES for bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine) is [Ni+2].[Ni+2].[O-]/C(=N\N=C\c1ccccc1[O-])c1cc2ccccc2cc1O.[O-]/C(=N\N=C\c1ccccc1[O-])c1cc2ccccc2cc1O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.

What is the InChIKey of bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine)?

The InChIKey is WVXXMFRHDSEJBL-UQONNWTCSA-J. The full InChI is InChI=1S/2C18H14N2O3.12C5H5N.2Ni/c2*21-16-8-4-3-7-14(16)11-19-20-18(23)15-9-12-5-1-2-6-13(12)10-17(15)22;12*1-2-4-6-5-3-1;;/h2*1-11,21-22H,(H,20,23);12*1-5H;;/q;;;;;;;;;;;;;;2*+2/p-4/b2*19-11+;;;;;;;;;;;;;;.

What are the key properties of bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine)?

bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine) has a molecular weight of 1675.22 g/mol, XLogP of 16.49, 6 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis((NE,2Z)-3-hydroxy-N-[(2-oxidophenyl)methylidene]naphthalene-2-carbohydrazonate);bis(nickel(2+));dodecakis(pyridine) is sourced from PubChem (CID 139074356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).