2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel

C31H25Cl3F3N7NiO2 — CID 135718540

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel (PubChem CID 135718540) has the molecular formula C31H25Cl3F3N7NiO2 and a molecular weight of 749.63 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel.

Molecular Properties

• Compound Name: 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel
• PubChem CID: 135718540
• Molecular Formula: C31H25Cl3F3N7NiO2
• Molecular Weight: 749.63 g/mol
• Exact Mass: 747.04
• IUPAC Name: 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel
• SMILES: CCN(CC)c1ccc(/N=N/c2ncc(C(F)(F)F)cc2Cl)c(O)c1.Oc1ccc2ccccc2c1/N=N/c1ncc(Cl)cc1Cl.[Ni]
• InChI: InChI=1S/C16H16ClF3N4O.C15H9Cl2N3O.Ni/c1-3-24(4-2)11-5-6-13(14(25)8-11)22-23-15-12(17)7-10(9-21-15)16(18,19)20;16-10-7-12(17)15(18-8-10)20-19-14-11-4-2-1-3-9(11)5-6-13(14)21;/h5-9,25H,3-4H2,1-2H3;1-8,21H;/b23-22+;20-19+
• InChIKey: KQWJVFQKOHONED-USANIZQBSA-N
• XLogP: 11.38
• TPSA: 118.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.63
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel?

The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel (CID 135718540) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel.

What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel?

The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel is CCN(CC)c1ccc(/N=N/c2ncc(C(F)(F)F)cc2Cl)c(O)c1.Oc1ccc2ccccc2c1/N=N/c1ncc(Cl)cc1Cl.[Ni].

What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel?

The InChIKey is KQWJVFQKOHONED-USANIZQBSA-N. The full InChI is InChI=1S/C16H16ClF3N4O.C15H9Cl2N3O.Ni/c1-3-24(4-2)11-5-6-13(14(25)8-11)22-23-15-12(17)7-10(9-21-15)16(18,19)20;16-10-7-12(17)15(18-8-10)20-19-14-11-4-2-1-3-9(11)5-6-13(14)21;/h5-9,25H,3-4H2,1-2H3;1-8,21H;/b23-22+;20-19+;.

What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel?

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel has a molecular weight of 749.63 g/mol, XLogP of 11.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel is sourced from PubChem (CID 135718540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).