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

C60H104N2Ni — CID 87901125

IUPAC5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCc1cccc(/N=C(CCCC)/C(CCCC)=N/c2cccc(CCCCCCCCCCCCCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C60H104N2.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-55-47-43-49-57(53-55)61-59(51-11-7-3)60(52-12-8-4)62-58-50-44-48-56(54-58)46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h43-44,47-50,53-54H,5-42,45-46,51-52H2,1-4H3;/b61-59+,62-60+;
InChIKeyRVAIGMSJIVXDJN-OLQNFAEOSA-N
MW912.20 g/mol
LogP21.30
Rot. Bonds45

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

5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel (PubChem CID 87901125) has the molecular formula C60H104N2Ni and a molecular weight of 912.20 g/mol. Its IUPAC name is 5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
PubChem CID87901125
Molecular FormulaC60H104N2Ni
Molecular Weight912.20 g/mol
Exact Mass910.76
IUPAC Name5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCc1cccc(/N=C(CCCC)/C(CCCC)=N/c2cccc(CCCCCCCCCCCCCCCCCCC)c2)c1.[Ni]
InChIInChI=1S/C60H104N2.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-55-47-43-49-57(53-55)61-59(51-11-7-3)60(52-12-8-4)62-58-50-44-48-56(54-58)46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h43-44,47-50,53-54H,5-42,45-46,51-52H2,1-4H3;/b61-59+,62-60+;
InChIKeyRVAIGMSJIVXDJN-OLQNFAEOSA-N
XLogP21.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.20
LogP ≤ 521.30
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-octylphenyl)decane-5,6-diimine;nickel
CID 87911468
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)dotriacontane-6,7-diimine;nickel
CID 87912378
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
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-nonadecylphenyl)decane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel (CID 87901125) is 5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel is CCCCCCCCCCCCCCCCCCCc1cccc(/N=C(CCCC)/C(CCCC)=N/c2cccc(CCCCCCCCCCCCCCCCCCC)c2)c1.[Ni].
What is the InChIKey of 5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel?
The InChIKey is RVAIGMSJIVXDJN-OLQNFAEOSA-N. The full InChI is InChI=1S/C60H104N2.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-55-47-43-49-57(53-55)61-59(51-11-7-3)60(52-12-8-4)62-58-50-44-48-56(54-58)46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h43-44,47-50,53-54H,5-42,45-46,51-52H2,1-4H3;/b61-59+,62-60+;.
What are the key properties of 5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel?
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel has a molecular weight of 912.20 g/mol, XLogP of 21.30, 45 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-nonadecylphenyl)decane-5,6-diimine;nickel is sourced from PubChem (CID 87901125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).