bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel

C64H60Br2Cl4N4Ni — CID 139239313

IUPACbis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel
SMILESBr[Ni]Br.CC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1.CC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1
InChIInChI=1S/2C32H30Cl2N2.2BrH.Ni/c2*1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26;;;/h2*5-22H,1-4H3;2*1H;/q;;;;+2/p-2/b2*35-23+,36-24+;;;
InChIKeyPGQPPAJSQYLBIH-XHSVFWRTSA-L
MW1245.52 g/mol
LogP22.05
Rot. Bonds14

About bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel

bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel (PubChem CID 139239313) has the molecular formula C64H60Br2Cl4N4Ni and a molecular weight of 1245.52 g/mol. Its IUPAC name is bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel.

Molecular Properties

Compound Namebis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel
PubChem CID139239313
Molecular FormulaC64H60Br2Cl4N4Ni
Molecular Weight1245.52 g/mol
Exact Mass1240.13
IUPAC Namebis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel
SMILESBr[Ni]Br.CC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1.CC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1
InChIInChI=1S/2C32H30Cl2N2.2BrH.Ni/c2*1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26;;;/h2*5-22H,1-4H3;2*1H;/q;;;;+2/p-2/b2*35-23+,36-24+;;;
InChIKeyPGQPPAJSQYLBIH-XHSVFWRTSA-L
XLogP22.05
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.52
LogP ≤ 522.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel?
The IUPAC name of bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel (CID 139239313) is bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel.
What is the SMILES notation for bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel?
The canonical SMILES for bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel is Br[Ni]Br.CC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1.CC(=N\c1ccc(Cl)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(Cl)cc1C(C)c1ccccc1.
What is the InChIKey of bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel?
The InChIKey is PGQPPAJSQYLBIH-XHSVFWRTSA-L. The full InChI is InChI=1S/2C32H30Cl2N2.2BrH.Ni/c2*1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26;;;/h2*5-22H,1-4H3;2*1H;/q;;;;+2/p-2/b2*35-23+,36-24+;;;.
What are the key properties of bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel?
bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel has a molecular weight of 1245.52 g/mol, XLogP of 22.05, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-N,3-N-bis[4-chloro-2-(1-phenylethyl)phenyl]butane-2,3-diimine);dibromonickel is sourced from PubChem (CID 139239313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).