1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel

C31H46N2Ni — CID 87912035

IUPAC1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
SMILESCCCCc1ccc(/N=C/C(C)=N/c2ccc(CCCC)c(CCCC)c2)cc1CCCC.[Ni]
InChIInChI=1S/C31H46N2.Ni/c1-6-10-14-26-18-20-30(22-28(26)16-12-8-3)32-24-25(5)33-31-21-19-27(15-11-7-2)29(23-31)17-13-9-4;/h18-24H,6-17H2,1-5H3;/b32-24+,33-25+;
InChIKeyLMPWEKKVJHRCNY-FUQFKPSTSA-N
MW505.42 g/mol
LogP9.55
Rot. Bonds15

About 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel

1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel (PubChem CID 87912035) has the molecular formula C31H46N2Ni and a molecular weight of 505.42 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
PubChem CID87912035
Molecular FormulaC31H46N2Ni
Molecular Weight505.42 g/mol
Exact Mass504.30
IUPAC Name1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
SMILESCCCCc1ccc(/N=C/C(C)=N/c2ccc(CCCC)c(CCCC)c2)cc1CCCC.[Ni]
InChIInChI=1S/C31H46N2.Ni/c1-6-10-14-26-18-20-30(22-28(26)16-12-8-3)32-24-25(5)33-31-21-19-27(15-11-7-2)29(23-31)17-13-9-4;/h18-24H,6-17H2,1-5H3;/b32-24+,33-25+;
InChIKeyLMPWEKKVJHRCNY-FUQFKPSTSA-N
XLogP9.55
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
N,N'-bis(3,4-dibutylphenyl)ethane-1,2-diimine;palladium
CID 87911382
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213
1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
CID 22045998
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
1-N,2-N-bis(3,4-dipentylphenyl)tridec-3-ene-1,2-diimine
CID 87910791
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel (CID 87912035) is 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel is CCCCc1ccc(/N=C/C(C)=N/c2ccc(CCCC)c(CCCC)c2)cc1CCCC.[Ni].
What is the InChIKey of 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel?
The InChIKey is LMPWEKKVJHRCNY-FUQFKPSTSA-N. The full InChI is InChI=1S/C31H46N2.Ni/c1-6-10-14-26-18-20-30(22-28(26)16-12-8-3)32-24-25(5)33-31-21-19-27(15-11-7-2)29(23-31)17-13-9-4;/h18-24H,6-17H2,1-5H3;/b32-24+,33-25+;.
What are the key properties of 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel?
1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel has a molecular weight of 505.42 g/mol, XLogP of 9.55, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel is sourced from PubChem (CID 87912035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).