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

C38H60N2Ni — CID 87911468

IUPAC5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
SMILESCCCCCCCCc1cccc(/N=C(CCCC)/C(CCCC)=N/c2cccc(CCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C38H60N2.Ni/c1-5-9-13-15-17-19-23-33-25-21-27-35(31-33)39-37(29-11-7-3)38(30-12-8-4)40-36-28-22-26-34(32-36)24-20-18-16-14-10-6-2;/h21-22,25-28,31-32H,5-20,23-24,29-30H2,1-4H3;/b39-37+,40-38+;
InChIKeySOYBYFGBGXPKBI-IJKDMPGWSA-N
MW603.61 g/mol
LogP12.72
Rot. Bonds23

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

5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel (PubChem CID 87911468) has the molecular formula C38H60N2Ni and a molecular weight of 603.61 g/mol. Its IUPAC name is 5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
PubChem CID87911468
Molecular FormulaC38H60N2Ni
Molecular Weight603.61 g/mol
Exact Mass602.41
IUPAC Name5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
SMILESCCCCCCCCc1cccc(/N=C(CCCC)/C(CCCC)=N/c2cccc(CCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C38H60N2.Ni/c1-5-9-13-15-17-19-23-33-25-21-27-35(31-33)39-37(29-11-7-3)38(30-12-8-4)40-36-28-22-26-34(32-36)24-20-18-16-14-10-6-2;/h21-22,25-28,31-32H,5-20,23-24,29-30H2,1-4H3;/b39-37+,40-38+;
InChIKeySOYBYFGBGXPKBI-IJKDMPGWSA-N
XLogP12.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 512.72
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-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
CID 87910718
6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
CID 87901192
5-N,6-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-5,6-diimine;nickel
CID 87876556
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
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(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel (CID 87911468) is 5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel is CCCCCCCCc1cccc(/N=C(CCCC)/C(CCCC)=N/c2cccc(CCCCCCCC)c2)c1.[Ni].
What is the InChIKey of 5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel?
The InChIKey is SOYBYFGBGXPKBI-IJKDMPGWSA-N. The full InChI is InChI=1S/C38H60N2.Ni/c1-5-9-13-15-17-19-23-33-25-21-27-35(31-33)39-37(29-11-7-3)38(30-12-8-4)40-36-28-22-26-34(32-36)24-20-18-16-14-10-6-2;/h21-22,25-28,31-32H,5-20,23-24,29-30H2,1-4H3;/b39-37+,40-38+;.
What are the key properties of 5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel?
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel has a molecular weight of 603.61 g/mol, XLogP of 12.72, 23 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-octylphenyl)decane-5,6-diimine;nickel is sourced from PubChem (CID 87911468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).