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

C41H33Cl2N2Ni- — CID 20789185

IUPAC2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel
SMILESCC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1.[CH3-].[Ni]
InChIInChI=1S/C40H30Cl2N2.CH3.Ni/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30;;/h3-26H,1-2H3;1H3;/q;-1;/b43-27+,44-28+;;
InChIKeyURBXMPJGLVLITH-ZJDOIMMYSA-N
MW683.33 g/mol
LogP12.99
Rot. Bonds7

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

2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel (PubChem CID 20789185) has the molecular formula C41H33Cl2N2Ni- and a molecular weight of 683.33 g/mol. Its IUPAC name is 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel.

Molecular Properties

Compound Name2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel
PubChem CID20789185
Molecular FormulaC41H33Cl2N2Ni-
Molecular Weight683.33 g/mol
Exact Mass681.14
IUPAC Name2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel
SMILESCC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1.[CH3-].[Ni]
InChIInChI=1S/C40H30Cl2N2.CH3.Ni/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30;;/h3-26H,1-2H3;1H3;/q;-1;/b43-27+,44-28+;;
InChIKeyURBXMPJGLVLITH-ZJDOIMMYSA-N
XLogP12.99
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.33
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel?
The IUPAC name of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel (CID 20789185) is 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel.
What is the SMILES notation for 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel?
The canonical SMILES for 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel is CC(=N\c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(Cl)cc(-c2ccccc2)cc1-c1ccccc1.[CH3-].[Ni].
What is the InChIKey of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel?
The InChIKey is URBXMPJGLVLITH-ZJDOIMMYSA-N. The full InChI is InChI=1S/C40H30Cl2N2.CH3.Ni/c1-27(43-39-35(31-19-11-5-12-20-31)23-33(25-37(39)41)29-15-7-3-8-16-29)28(2)44-40-36(32-21-13-6-14-22-32)24-34(26-38(40)42)30-17-9-4-10-18-30;;/h3-26H,1-2H3;1H3;/q;-1;/b43-27+,44-28+;;.
What are the key properties of 2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel?
2-N,3-N-bis(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel has a molecular weight of 683.33 g/mol, XLogP of 12.99, 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(2-chloro-4,6-diphenylphenyl)butane-2,3-diimine;carbanide;nickel is sourced from PubChem (CID 20789185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).