(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel

C61H104N2Ni — CID 87911791

IUPAC(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C61H104N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-41-47-61(63-59-52-56(44-39-16-10-4)49-57(53-59)45-40-17-11-5)60(46-18-12-6)62-58-50-54(42-37-14-8-2)48-55(51-58)43-38-15-9-3;/h41,47-53H,7-40,42-46H2,1-6H3;/b47-41+,62-60+,63-61+;
InChIKeyDCHVZZRGRYRWMM-JOQOVTNASA-N
MW924.21 g/mol
LogP21.03
Rot. Bonds43

About (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel

(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel (PubChem CID 87911791) has the molecular formula C61H104N2Ni and a molecular weight of 924.21 g/mol. Its IUPAC name is (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel.

Molecular Properties

Compound Name(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
PubChem CID87911791
Molecular FormulaC61H104N2Ni
Molecular Weight924.21 g/mol
Exact Mass922.76
IUPAC Name(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C61H104N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-41-47-61(63-59-52-56(44-39-16-10-4)49-57(53-59)45-40-17-11-5)60(46-18-12-6)62-58-50-54(42-37-14-8-2)48-55(51-58)43-38-15-9-3;/h41,47-53H,7-40,42-46H2,1-6H3;/b47-41+,62-60+,63-61+;
InChIKeyDCHVZZRGRYRWMM-JOQOVTNASA-N
XLogP21.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.21
LogP ≤ 521.03
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

(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
(E)-3-N,4-N-bis(3,5-dibutylphenyl)hexadec-5-ene-3,4-diimine;palladium
CID 87912507
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87911593
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
CID 87911066
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
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
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378

Frequently Asked Questions

What is the IUPAC name of (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel?
The IUPAC name of (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel (CID 87911791) is (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel.
What is the SMILES notation for (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel?
The canonical SMILES for (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel is CCCCCCCCCCCCCCCCCCCCC/C=C/C(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni].
What is the InChIKey of (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel?
The InChIKey is DCHVZZRGRYRWMM-JOQOVTNASA-N. The full InChI is InChI=1S/C61H104N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-41-47-61(63-59-52-56(44-39-16-10-4)49-57(53-59)45-40-17-11-5)60(46-18-12-6)62-58-50-54(42-37-14-8-2)48-55(51-58)43-38-15-9-3;/h41,47-53H,7-40,42-46H2,1-6H3;/b47-41+,62-60+,63-61+;.
What are the key properties of (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel?
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel has a molecular weight of 924.21 g/mol, XLogP of 21.03, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel is sourced from PubChem (CID 87911791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).