(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel

C30H42N2Ni — CID 87911566

IUPAC(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
SMILESCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.[Ni]
InChIInChI=1S/C30H42N2.Ni/c1-3-5-7-8-9-10-11-12-13-20-26-30(32-28-23-18-15-19-24-28)29(25-6-4-2)31-27-21-16-14-17-22-27;/h14-24,26H,3-13,25H2,1-2H3;/b26-20+,31-29+,32-30+;
InChIKeyIQEHABLKVDYWHS-QOMJJTDASA-N
MW489.37 g/mol
LogP9.81
Rot. Bonds16

About (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel

(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel (PubChem CID 87911566) has the molecular formula C30H42N2Ni and a molecular weight of 489.37 g/mol. Its IUPAC name is (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel.

Molecular Properties

Compound Name(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
PubChem CID87911566
Molecular FormulaC30H42N2Ni
Molecular Weight489.37 g/mol
Exact Mass488.27
IUPAC Name(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
SMILESCCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.[Ni]
InChIInChI=1S/C30H42N2.Ni/c1-3-5-7-8-9-10-11-12-13-20-26-30(32-28-23-18-15-19-24-28)29(25-6-4-2)31-27-21-16-14-17-22-27;/h14-24,26H,3-13,25H2,1-2H3;/b26-20+,31-29+,32-30+;
InChIKeyIQEHABLKVDYWHS-QOMJJTDASA-N
XLogP9.81
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 59.81
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-diphenyltriacont-7-ene-5,6-diimine
CID 21033841
6-N,7-N-diphenylpentatriacont-8-ene-6,7-diimine;nickel
CID 87911997
6-N,7-N-diphenyldodec-4-ene-6,7-diimine;nickel
CID 173191426
(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
5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
CID 87910916
(E)-7-N-(3,5-diethylphenyl)-8-N-phenylicos-9-ene-7,8-diimine
CID 87911066
5-N,6-N-bis(4-docosylphenyl)hexacos-7-ene-5,6-diimine
CID 87911505
(Z)-4-N,5-N-diphenylundec-2-ene-4,5-diimine;nickel
CID 87911857
6-N,7-N-bis(3-dodecylphenyl)triacont-8-ene-6,7-diimine;nickel
CID 87912512
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
(E)-5-N,6-N-bis(3,5-dipentylphenyl)nonacos-7-ene-5,6-diimine;nickel
CID 87911791

Frequently Asked Questions

What is the IUPAC name of (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel?
The IUPAC name of (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel (CID 87911566) is (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel.
What is the SMILES notation for (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel?
The canonical SMILES for (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel is CCCCCCCCCC/C=C/C(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.[Ni].
What is the InChIKey of (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel?
The InChIKey is IQEHABLKVDYWHS-QOMJJTDASA-N. The full InChI is InChI=1S/C30H42N2.Ni/c1-3-5-7-8-9-10-11-12-13-20-26-30(32-28-23-18-15-19-24-28)29(25-6-4-2)31-27-21-16-14-17-22-27;/h14-24,26H,3-13,25H2,1-2H3;/b26-20+,31-29+,32-30+;.
What are the key properties of (E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel?
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel has a molecular weight of 489.37 g/mol, XLogP of 9.81, 16 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-diphenyloctadec-7-ene-5,6-diimine;nickel is sourced from PubChem (CID 87911566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).