5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel

C35H52N2Ni — CID 87910916

IUPAC5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
SMILESCCCCCCCCCC=CC(=N\c1ccccc1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C35H52N2.Ni/c1-5-9-11-12-13-14-15-16-20-26-35(36-32-23-18-17-19-24-32)34(25-10-6-2)37-33-28-27-30(21-7-3)31(29-33)22-8-4;/h17-20,23-24,26-29H,5-16,21-22,25H2,1-4H3;/b26-20?,36-35+,37-34+;
InChIKeyKHRGLTZYZFMTAM-GLAQOAASSA-N
MW559.51 g/mol
LogP11.32
Rot. Bonds19

About 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel

5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel (PubChem CID 87910916) has the molecular formula C35H52N2Ni and a molecular weight of 559.51 g/mol. Its IUPAC name is 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
PubChem CID87910916
Molecular FormulaC35H52N2Ni
Molecular Weight559.51 g/mol
Exact Mass558.35
IUPAC Name5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel
SMILESCCCCCCCCCC=CC(=N\c1ccccc1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni]
InChIInChI=1S/C35H52N2.Ni/c1-5-9-11-12-13-14-15-16-20-26-35(36-32-23-18-17-19-24-32)34(25-10-6-2)37-33-28-27-30(21-7-3)31(29-33)22-8-4;/h17-20,23-24,26-29H,5-16,21-22,25H2,1-4H3;/b26-20?,36-35+,37-34+;
InChIKeyKHRGLTZYZFMTAM-GLAQOAASSA-N
XLogP11.32
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 511.32
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)-7-N,8-N-bis(3,4-dipropylphenyl)nonacos-9-ene-7,8-diimine;nickel
CID 87911568
(E)-5-N,6-N-diphenyloctadec-7-ene-5,6-diimine;nickel
CID 87911566
9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911547
(E)-9-N,10-N-bis(3,4-dipentylphenyl)nonacos-11-ene-9,10-diimine
CID 87911544
(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
5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
CID 87910696
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
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)-3-N,4-N-diphenylpentacos-5-ene-3,4-diimine
CID 87875275

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel?
The IUPAC name of 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel (CID 87910916) is 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel.
What is the SMILES notation for 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel?
The canonical SMILES for 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel is CCCCCCCCCC=CC(=N\c1ccccc1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.[Ni].
What is the InChIKey of 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel?
The InChIKey is KHRGLTZYZFMTAM-GLAQOAASSA-N. The full InChI is InChI=1S/C35H52N2.Ni/c1-5-9-11-12-13-14-15-16-20-26-35(36-32-23-18-17-19-24-32)34(25-10-6-2)37-33-28-27-30(21-7-3)31(29-33)22-8-4;/h17-20,23-24,26-29H,5-16,21-22,25H2,1-4H3;/b26-20?,36-35+,37-34+;.
What are the key properties of 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel?
5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel has a molecular weight of 559.51 g/mol, XLogP of 11.32, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,4-dipropylphenyl)-6-N-phenylheptadec-7-ene-5,6-diimine;nickel is sourced from PubChem (CID 87910916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).