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

C38H60N2Ni — CID 87875762

IUPAC5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
SMILESCCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni]
InChIInChI=1S/C38H60N2.Ni/c1-7-13-19-31-25-32(20-14-8-2)28-35(27-31)39-37(23-17-11-5)38(24-18-12-6)40-36-29-33(21-15-9-3)26-34(30-36)22-16-10-4;/h25-30H,7-24H2,1-6H3;/b39-37+,40-38+;
InChIKeyLZPAKXAIFRHSAV-IJKDMPGWSA-N
MW603.61 g/mol
LogP12.28
Rot. Bonds21

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

5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel (PubChem CID 87875762) has the molecular formula C38H60N2Ni and a molecular weight of 603.61 g/mol. Its IUPAC name is 5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
PubChem CID87875762
Molecular FormulaC38H60N2Ni
Molecular Weight603.61 g/mol
Exact Mass602.41
IUPAC Name5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
SMILESCCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni]
InChIInChI=1S/C38H60N2.Ni/c1-7-13-19-31-25-32(20-14-8-2)28-35(27-31)39-37(23-17-11-5)38(24-18-12-6)40-36-29-33(21-15-9-3)26-34(30-36)22-16-10-4;/h25-30H,7-24H2,1-6H3;/b39-37+,40-38+;
InChIKeyLZPAKXAIFRHSAV-IJKDMPGWSA-N
XLogP12.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 512.28
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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Related Compounds

5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;palladium
CID 87876553
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
6-N-(3,5-dipropylphenyl)-5-N-phenyldecane-5,6-diimine
CID 87911478
3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine
CID 87874647
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel (CID 87875762) is 5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel is CCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni].
What is the InChIKey of 5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel?
The InChIKey is LZPAKXAIFRHSAV-IJKDMPGWSA-N. The full InChI is InChI=1S/C38H60N2.Ni/c1-7-13-19-31-25-32(20-14-8-2)28-35(27-31)39-37(23-17-11-5)38(24-18-12-6)40-36-29-33(21-15-9-3)26-34(30-36)22-16-10-4;/h25-30H,7-24H2,1-6H3;/b39-37+,40-38+;.
What are the key properties of 5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel?
5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel has a molecular weight of 603.61 g/mol, XLogP of 12.28, 21 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(3,5-dibutylphenyl)decane-5,6-diimine;nickel is sourced from PubChem (CID 87875762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).