9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel

C50H84N2Ni — CID 87912252

IUPAC9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
SMILESCCCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C50H84N2.Ni/c1-7-13-19-21-23-29-35-49(51-47-39-43(31-25-15-9-3)37-44(40-47)32-26-16-10-4)50(36-30-24-22-20-14-8-2)52-48-41-45(33-27-17-11-5)38-46(42-48)34-28-18-12-6;/h37-42H,7-36H2,1-6H3;/b51-49+,52-50+;
InChIKeyMIASKRVCXDFBDO-CTRXCGSESA-N
MW771.93 g/mol
LogP16.96
Rot. Bonds33

About 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel

9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel (PubChem CID 87912252) has the molecular formula C50H84N2Ni and a molecular weight of 771.93 g/mol. Its IUPAC name is 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel.

Molecular Properties

Compound Name9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
PubChem CID87912252
Molecular FormulaC50H84N2Ni
Molecular Weight771.93 g/mol
Exact Mass770.60
IUPAC Name9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
SMILESCCCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C50H84N2.Ni/c1-7-13-19-21-23-29-35-49(51-47-39-43(31-25-15-9-3)37-44(40-47)32-26-16-10-4)50(36-30-24-22-20-14-8-2)52-48-41-45(33-27-17-11-5)38-46(42-48)34-28-18-12-6;/h37-42H,7-36H2,1-6H3;/b51-49+,52-50+;
InChIKeyMIASKRVCXDFBDO-CTRXCGSESA-N
XLogP16.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.93
LogP ≤ 516.96
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

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-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 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel?
The IUPAC name of 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel (CID 87912252) is 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel.
What is the SMILES notation for 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel?
The canonical SMILES for 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel is CCCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni].
What is the InChIKey of 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel?
The InChIKey is MIASKRVCXDFBDO-CTRXCGSESA-N. The full InChI is InChI=1S/C50H84N2.Ni/c1-7-13-19-21-23-29-35-49(51-47-39-43(31-25-15-9-3)37-44(40-47)32-26-16-10-4)50(36-30-24-22-20-14-8-2)52-48-41-45(33-27-17-11-5)38-46(42-48)34-28-18-12-6;/h37-42H,7-36H2,1-6H3;/b51-49+,52-50+;.
What are the key properties of 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel?
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel has a molecular weight of 771.93 g/mol, XLogP of 16.96, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel is sourced from PubChem (CID 87912252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).