6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel

C47H76N2Ni — CID 87911997

IUPAC6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccccc1)/C(CCCCC)=N/c1ccccc1.[Ni]
InChIInChI=1S/C47H76N2.Ni/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-37-43-47(49-45-40-35-31-36-41-45)46(42-32-6-4-2)48-44-38-33-30-34-39-44;/h30-31,33-41,43H,3-29,32,42H2,1-2H3;/b43-37?,48-46+,49-47+;
InChIKeyQECRUYVNTYMNMX-UQOQCZBYSA-N
MW727.83 g/mol
LogP16.44
Rot. Bonds33

About 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel

6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel (PubChem CID 87911997) has the molecular formula C47H76N2Ni and a molecular weight of 727.83 g/mol. Its IUPAC name is 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel.

Molecular Properties

Compound Name6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
PubChem CID87911997
Molecular FormulaC47H76N2Ni
Molecular Weight727.83 g/mol
Exact Mass726.54
IUPAC Name6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccccc1)/C(CCCCC)=N/c1ccccc1.[Ni]
InChIInChI=1S/C47H76N2.Ni/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-37-43-47(49-45-40-35-31-36-41-45)46(42-32-6-4-2)48-44-38-33-30-34-39-44;/h30-31,33-41,43H,3-29,32,42H2,1-2H3;/b43-37?,48-46+,49-47+;
InChIKeyQECRUYVNTYMNMX-UQOQCZBYSA-N
XLogP16.44
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 516.44
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)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
(E)-5-N,6-N-diphenyltriacont-7-ene-5,6-diimine
CID 21033841
6-N,7-N-diphenyldodec-4-ene-6,7-diimine;nickel
CID 173191426
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
CID 87911066
(E)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine
CID 87875275
(E)-3-N,4-N-diphenylnonacos-5-ene-3,4-diimine
CID 87910560
(Z)-4-N,5-N-diphenylundec-2-ene-4,5-diimine;nickel
CID 87911857
5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
CID 87910916
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
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780

Frequently Asked Questions

What is the IUPAC name of 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel?
The IUPAC name of 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel (CID 87911997) is 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel.
What is the SMILES notation for 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel?
The canonical SMILES for 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(=N\c1ccccc1)/C(CCCCC)=N/c1ccccc1.[Ni].
What is the InChIKey of 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel?
The InChIKey is QECRUYVNTYMNMX-UQOQCZBYSA-N. The full InChI is InChI=1S/C47H76N2.Ni/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-37-43-47(49-45-40-35-31-36-41-45)46(42-32-6-4-2)48-44-38-33-30-34-39-44;/h30-31,33-41,43H,3-29,32,42H2,1-2H3;/b43-37?,48-46+,49-47+;.
What are the key properties of 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel?
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel has a molecular weight of 727.83 g/mol, XLogP of 16.44, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel is sourced from PubChem (CID 87911997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).