2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel

C28H24Cl2N2Ni — CID 140654060

IUPAC2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel
SMILESCC(=N\c1ccc(-c2ccccc2)cc1)/C(C)=N/c1ccc(-c2ccccc2)cc1.Cl[Ni]Cl
InChIInChI=1S/C28H24N2.2ClH.Ni/c1-21(29-27-17-13-25(14-18-27)23-9-5-3-6-10-23)22(2)30-28-19-15-26(16-20-28)24-11-7-4-8-12-24;;;/h3-20H,1-2H3;2*1H;/q;;;+2/p-2/b29-21+,30-22+;;;
InChIKeyHAGGLLPIWZITNG-GGVBBUNRSA-L
MW518.11 g/mol
LogP9.28
Rot. Bonds5

About 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel

2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel (PubChem CID 140654060) has the molecular formula C28H24Cl2N2Ni and a molecular weight of 518.11 g/mol. Its IUPAC name is 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel.

Molecular Properties

Compound Name2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel
PubChem CID140654060
Molecular FormulaC28H24Cl2N2Ni
Molecular Weight518.11 g/mol
Exact Mass516.07
IUPAC Name2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel
SMILESCC(=N\c1ccc(-c2ccccc2)cc1)/C(C)=N/c1ccc(-c2ccccc2)cc1.Cl[Ni]Cl
InChIInChI=1S/C28H24N2.2ClH.Ni/c1-21(29-27-17-13-25(14-18-27)23-9-5-3-6-10-23)22(2)30-28-19-15-26(16-20-28)24-11-7-4-8-12-24;;;/h3-20H,1-2H3;2*1H;/q;;;+2/p-2/b29-21+,30-22+;;;
InChIKeyHAGGLLPIWZITNG-GGVBBUNRSA-L
XLogP9.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.11
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel?
The IUPAC name of 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel (CID 140654060) is 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel.
What is the SMILES notation for 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel?
The canonical SMILES for 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel is CC(=N\c1ccc(-c2ccccc2)cc1)/C(C)=N/c1ccc(-c2ccccc2)cc1.Cl[Ni]Cl.
What is the InChIKey of 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel?
The InChIKey is HAGGLLPIWZITNG-GGVBBUNRSA-L. The full InChI is InChI=1S/C28H24N2.2ClH.Ni/c1-21(29-27-17-13-25(14-18-27)23-9-5-3-6-10-23)22(2)30-28-19-15-26(16-20-28)24-11-7-4-8-12-24;;;/h3-20H,1-2H3;2*1H;/q;;;+2/p-2/b29-21+,30-22+;;;.
What are the key properties of 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel?
2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel has a molecular weight of 518.11 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel is sourced from PubChem (CID 140654060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).