6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel

C64H112N2Ni — CID 87912378

IUPAC6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C64H112N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-44-50-64(66-62-55-59(47-41-16-10-4)52-60(56-62)48-42-17-11-5)63(49-43-18-12-6)65-61-53-57(45-39-14-8-2)51-58(54-61)46-40-15-9-3;/h51-56H,7-50H2,1-6H3;/b65-63+,66-64+;
InChIKeyLYFGMUSTZYGNAZ-DWWRTQSVSA-N
MW968.31 g/mol
LogP22.42
Rot. Bonds47

About 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel

6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel (PubChem CID 87912378) has the molecular formula C64H112N2Ni and a molecular weight of 968.31 g/mol. Its IUPAC name is 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel.

Molecular Properties

Compound Name6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
PubChem CID87912378
Molecular FormulaC64H112N2Ni
Molecular Weight968.31 g/mol
Exact Mass966.82
IUPAC Name6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C64H112N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-44-50-64(66-62-55-59(47-41-16-10-4)52-60(56-62)48-42-17-11-5)63(49-43-18-12-6)65-61-53-57(45-39-14-8-2)51-58(54-61)46-40-15-9-3;/h51-56H,7-50H2,1-6H3;/b65-63+,66-64+;
InChIKeyLYFGMUSTZYGNAZ-DWWRTQSVSA-N
XLogP22.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.31
LogP ≤ 522.42
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'}

Analyze 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel with MolForge

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Related Compounds

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
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-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125

Frequently Asked Questions

What is the IUPAC name of 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel?
The IUPAC name of 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel (CID 87912378) is 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel.
What is the SMILES notation for 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel?
The canonical SMILES for 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni].
What is the InChIKey of 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel?
The InChIKey is LYFGMUSTZYGNAZ-DWWRTQSVSA-N. The full InChI is InChI=1S/C64H112N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-44-50-64(66-62-55-59(47-41-16-10-4)52-60(56-62)48-42-17-11-5)63(49-43-18-12-6)65-61-53-57(45-39-14-8-2)51-58(54-61)46-40-15-9-3;/h51-56H,7-50H2,1-6H3;/b65-63+,66-64+;.
What are the key properties of 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel?
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel has a molecular weight of 968.31 g/mol, XLogP of 22.42, 47 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel is sourced from PubChem (CID 87912378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).