5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel

C44H72N2Ni — CID 87910704

IUPAC5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
SMILESCCCCCCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCC)=N/c1ccc(CCCC)c(CCCC)c1.[Ni]
InChIInChI=1S/C44H72N2.Ni/c1-7-13-19-20-21-22-23-24-30-44(46-42-34-32-38(26-15-9-3)40(36-42)28-17-11-5)43(29-18-12-6)45-41-33-31-37(25-14-8-2)39(35-41)27-16-10-4;/h31-36H,7-30H2,1-6H3;/b45-43+,46-44+;
InChIKeyJNFRVHFTWKQPFJ-YIVWTCFJSA-N
MW687.77 g/mol
LogP14.62
Rot. Bonds27

About 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel

5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel (PubChem CID 87910704) has the molecular formula C44H72N2Ni and a molecular weight of 687.77 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
PubChem CID87910704
Molecular FormulaC44H72N2Ni
Molecular Weight687.77 g/mol
Exact Mass686.50
IUPAC Name5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
SMILESCCCCCCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCC)=N/c1ccc(CCCC)c(CCCC)c1.[Ni]
InChIInChI=1S/C44H72N2.Ni/c1-7-13-19-20-21-22-23-24-30-44(46-42-34-32-38(26-15-9-3)40(36-42)28-17-11-5)43(29-18-12-6)45-41-33-31-37(25-14-8-2)39(35-41)27-16-10-4;/h31-36H,7-30H2,1-6H3;/b45-43+,46-44+;
InChIKeyJNFRVHFTWKQPFJ-YIVWTCFJSA-N
XLogP14.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 514.62
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

5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
5-N,6-N-bis(3,4-dipropylphenyl)undecane-5,6-diimine;palladium
CID 87912016
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel (CID 87910704) is 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel is CCCCCCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCC)=N/c1ccc(CCCC)c(CCCC)c1.[Ni].
What is the InChIKey of 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel?
The InChIKey is JNFRVHFTWKQPFJ-YIVWTCFJSA-N. The full InChI is InChI=1S/C44H72N2.Ni/c1-7-13-19-20-21-22-23-24-30-44(46-42-34-32-38(26-15-9-3)40(36-42)28-17-11-5)43(29-18-12-6)45-41-33-31-37(25-14-8-2)39(35-41)27-16-10-4;/h31-36H,7-30H2,1-6H3;/b45-43+,46-44+;.
What are the key properties of 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel?
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel has a molecular weight of 687.77 g/mol, XLogP of 14.62, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel is sourced from PubChem (CID 87910704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).