2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel

C61H106N2Ni — CID 87912567

IUPAC2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(C)/C(CCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni]
InChIInChI=1S/C61H106N2.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-57-48-52-59(53-49-57)62-56(4)61(47-10-7-3)63-60-54-50-58(51-55-60)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;/h48-55H,5-47H2,1-4H3;/b62-56+,63-61+;
InChIKeyHMDYXBCNCSKHKM-RJOGNRMHSA-N
MW926.23 g/mol
LogP21.69
Rot. Bonds46

About 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel

2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel (PubChem CID 87912567) has the molecular formula C61H106N2Ni and a molecular weight of 926.23 g/mol. Its IUPAC name is 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel.

Molecular Properties

Compound Name2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
PubChem CID87912567
Molecular FormulaC61H106N2Ni
Molecular Weight926.23 g/mol
Exact Mass924.77
IUPAC Name2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(C)/C(CCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni]
InChIInChI=1S/C61H106N2.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-57-48-52-59(53-49-57)62-56(4)61(47-10-7-3)63-60-54-50-58(51-55-60)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;/h48-55H,5-47H2,1-4H3;/b62-56+,63-61+;
InChIKeyHMDYXBCNCSKHKM-RJOGNRMHSA-N
XLogP21.69
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.23
LogP ≤ 521.69
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

2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine
CID 21033913
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
2-N,3-N-bis(4-octacosylphenyl)nonane-2,3-diimine;3-butyl-4-methylbenzene-1,2-diolate;nickel(2+)
CID 161393678
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
CID 87910714
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
CID 87910715
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3-octylphenyl)decane-5,6-diimine;nickel
CID 87911468
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel?
The IUPAC name of 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel (CID 87912567) is 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel.
What is the SMILES notation for 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel?
The canonical SMILES for 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCc1ccc(/N=C(C)/C(CCCC)=N/c2ccc(CCCCCCCCCCCCCCCCCCCCC)cc2)cc1.[Ni].
What is the InChIKey of 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel?
The InChIKey is HMDYXBCNCSKHKM-RJOGNRMHSA-N. The full InChI is InChI=1S/C61H106N2.Ni/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-57-48-52-59(53-49-57)62-56(4)61(47-10-7-3)63-60-54-50-58(51-55-60)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2;/h48-55H,5-47H2,1-4H3;/b62-56+,63-61+;.
What are the key properties of 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel?
2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel has a molecular weight of 926.23 g/mol, XLogP of 21.69, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel is sourced from PubChem (CID 87912567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).