6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel

C45H74N2Ni — CID 87876162

IUPAC6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
SMILESCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C45H74N2.Ni/c1-7-13-19-25-31-45(47-43-36-40(28-22-16-10-4)33-41(37-43)29-23-17-11-5)44(30-24-18-12-6)46-42-34-38(26-20-14-8-2)32-39(35-42)27-21-15-9-3;/h32-37H,7-31H2,1-6H3;/b46-44+,47-45+;
InChIKeyAOWBLJPHGFFIQM-AGQODDTHSA-N
MW701.79 g/mol
LogP15.01
Rot. Bonds28

About 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel

6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel (PubChem CID 87876162) has the molecular formula C45H74N2Ni and a molecular weight of 701.79 g/mol. Its IUPAC name is 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel.

Molecular Properties

Compound Name6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
PubChem CID87876162
Molecular FormulaC45H74N2Ni
Molecular Weight701.79 g/mol
Exact Mass700.52
IUPAC Name6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
SMILESCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C45H74N2.Ni/c1-7-13-19-25-31-45(47-43-36-40(28-22-16-10-4)33-41(37-43)29-23-17-11-5)44(30-24-18-12-6)46-42-34-38(26-20-14-8-2)32-39(35-42)27-21-15-9-3;/h32-37H,7-31H2,1-6H3;/b46-44+,47-45+;
InChIKeyAOWBLJPHGFFIQM-AGQODDTHSA-N
XLogP15.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.79
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875762
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;palladium
CID 87876553
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
CID 87911956
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468

Frequently Asked Questions

What is the IUPAC name of 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel?
The IUPAC name of 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel (CID 87876162) is 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel.
What is the SMILES notation for 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel?
The canonical SMILES for 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel is CCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni].
What is the InChIKey of 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel?
The InChIKey is AOWBLJPHGFFIQM-AGQODDTHSA-N. The full InChI is InChI=1S/C45H74N2.Ni/c1-7-13-19-25-31-45(47-43-36-40(28-22-16-10-4)33-41(37-43)29-23-17-11-5)44(30-24-18-12-6)46-42-34-38(26-20-14-8-2)32-39(35-42)27-21-15-9-3;/h32-37H,7-31H2,1-6H3;/b46-44+,47-45+;.
What are the key properties of 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel?
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel has a molecular weight of 701.79 g/mol, XLogP of 15.01, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel is sourced from PubChem (CID 87876162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).