(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel

C59H100N2Ni — CID 87910714

IUPAC(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
SMILESC/C=C\C(=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)\C(CCCCCCCC)=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1.[Ni]
InChIInChI=1S/C59H100N2.Ni/c1-5-9-12-15-18-20-22-24-26-28-30-32-34-36-39-43-54-46-50-56(51-47-54)60-58(42-8-4)59(45-41-38-17-14-11-7-3)61-57-52-48-55(49-53-57)44-40-37-35-33-31-29-27-25-23-21-19-16-13-10-6-2;/h8,42,46-53H,5-7,9-41,43-45H2,1-4H3;/b42-8-,60-58+,61-59+;
InChIKeyRUPVVYKUCJGNEA-NQAFJHFKSA-N
MW896.16 g/mol
LogP20.68
Rot. Bonds43

About (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel

(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel (PubChem CID 87910714) has the molecular formula C59H100N2Ni and a molecular weight of 896.16 g/mol. Its IUPAC name is (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel.

Molecular Properties

Compound Name(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
PubChem CID87910714
Molecular FormulaC59H100N2Ni
Molecular Weight896.16 g/mol
Exact Mass894.72
IUPAC Name(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
SMILESC/C=C\C(=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)\C(CCCCCCCC)=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1.[Ni]
InChIInChI=1S/C59H100N2.Ni/c1-5-9-12-15-18-20-22-24-26-28-30-32-34-36-39-43-54-46-50-56(51-47-54)60-58(42-8-4)59(45-41-38-17-14-11-7-3)61-57-52-48-55(49-53-57)44-40-37-35-33-31-29-27-25-23-21-19-16-13-10-6-2;/h8,42,46-53H,5-7,9-41,43-45H2,1-4H3;/b42-8-,60-58+,61-59+;
InChIKeyRUPVVYKUCJGNEA-NQAFJHFKSA-N
XLogP20.68
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.16
LogP ≤ 520.68
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

(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
CID 87910715
(Z)-4-N,5-N-diphenylundec-2-ene-4,5-diimine;nickel
CID 87911857
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
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
(Z)-4-N,5-N-bis(3,5-dimethylphenyl)undec-2-ene-4,5-diimine
CID 87912225
2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
CID 87912567
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887

Frequently Asked Questions

What is the IUPAC name of (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel?
The IUPAC name of (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel (CID 87910714) is (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel.
What is the SMILES notation for (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel?
The canonical SMILES for (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel is C/C=C\C(=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1)\C(CCCCCCCC)=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1.[Ni].
What is the InChIKey of (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel?
The InChIKey is RUPVVYKUCJGNEA-NQAFJHFKSA-N. The full InChI is InChI=1S/C59H100N2.Ni/c1-5-9-12-15-18-20-22-24-26-28-30-32-34-36-39-43-54-46-50-56(51-47-54)60-58(42-8-4)59(45-41-38-17-14-11-7-3)61-57-52-48-55(49-53-57)44-40-37-35-33-31-29-27-25-23-21-19-16-13-10-6-2;/h8,42,46-53H,5-7,9-41,43-45H2,1-4H3;/b42-8-,60-58+,61-59+;.
What are the key properties of (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel?
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel has a molecular weight of 896.16 g/mol, XLogP of 20.68, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel is sourced from PubChem (CID 87910714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).