2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel

C40H30Br2Cl2N2Ni — CID 139240967

IUPAC2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel
SMILESBr[Ni]Br.CC(=N\c1c(-c2ccccc2)cc(Cl)cc1-c1ccccc1)/C(C)=N/c1c(-c2ccccc2)cc(Cl)cc1-c1ccccc1
InChIInChI=1S/C40H30Cl2N2.2BrH.Ni/c1-27(43-39-35(29-15-7-3-8-16-29)23-33(41)24-36(39)30-17-9-4-10-18-30)28(2)44-40-37(31-19-11-5-12-20-31)25-34(42)26-38(40)32-21-13-6-14-22-32;;;/h3-26H,1-2H3;2*1H;/q;;;+2/p-2/b43-27+,44-28+;;;
InChIKeySWTMBZMUTDCRLT-CNRKEXASSA-L
MW828.10 g/mol
LogP14.24
Rot. Bonds7

About 2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel

2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel (PubChem CID 139240967) has the molecular formula C40H30Br2Cl2N2Ni and a molecular weight of 828.10 g/mol. Its IUPAC name is 2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel.

Molecular Properties

Compound Name2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel
PubChem CID139240967
Molecular FormulaC40H30Br2Cl2N2Ni
Molecular Weight828.10 g/mol
Exact Mass823.95
IUPAC Name2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel
SMILESBr[Ni]Br.CC(=N\c1c(-c2ccccc2)cc(Cl)cc1-c1ccccc1)/C(C)=N/c1c(-c2ccccc2)cc(Cl)cc1-c1ccccc1
InChIInChI=1S/C40H30Cl2N2.2BrH.Ni/c1-27(43-39-35(29-15-7-3-8-16-29)23-33(41)24-36(39)30-17-9-4-10-18-30)28(2)44-40-37(31-19-11-5-12-20-31)25-34(42)26-38(40)32-21-13-6-14-22-32;;;/h3-26H,1-2H3;2*1H;/q;;;+2/p-2/b43-27+,44-28+;;;
InChIKeySWTMBZMUTDCRLT-CNRKEXASSA-L
XLogP14.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.10
LogP ≤ 514.24
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-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel?
The IUPAC name of 2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel (CID 139240967) is 2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel.
What is the SMILES notation for 2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel?
The canonical SMILES for 2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel is Br[Ni]Br.CC(=N\c1c(-c2ccccc2)cc(Cl)cc1-c1ccccc1)/C(C)=N/c1c(-c2ccccc2)cc(Cl)cc1-c1ccccc1.
What is the InChIKey of 2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel?
The InChIKey is SWTMBZMUTDCRLT-CNRKEXASSA-L. The full InChI is InChI=1S/C40H30Cl2N2.2BrH.Ni/c1-27(43-39-35(29-15-7-3-8-16-29)23-33(41)24-36(39)30-17-9-4-10-18-30)28(2)44-40-37(31-19-11-5-12-20-31)25-34(42)26-38(40)32-21-13-6-14-22-32;;;/h3-26H,1-2H3;2*1H;/q;;;+2/p-2/b43-27+,44-28+;;;.
What are the key properties of 2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel?
2-N,3-N-bis(4-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel has a molecular weight of 828.10 g/mol, XLogP of 14.24, 7 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-chloro-2,6-diphenylphenyl)butane-2,3-diimine;dibromonickel is sourced from PubChem (CID 139240967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).