5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel

C25H30N2Ni — CID 87876795

IUPAC5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
SMILESCCCCCC#CC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.[Ni]
InChIInChI=1S/C25H30N2.Ni/c1-3-5-7-8-15-21-25(27-23-18-13-10-14-19-23)24(20-6-4-2)26-22-16-11-9-12-17-22;/h9-14,16-19H,3-8,20H2,1-2H3;/b26-24+,27-25+;
InChIKeyQFNRWKCHOIWKJL-PQZHMVGGSA-N
MW417.22 g/mol
LogP7.30
Rot. Bonds9

About 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel

5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel (PubChem CID 87876795) has the molecular formula C25H30N2Ni and a molecular weight of 417.22 g/mol. Its IUPAC name is 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
PubChem CID87876795
Molecular FormulaC25H30N2Ni
Molecular Weight417.22 g/mol
Exact Mass416.18
IUPAC Name5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
SMILESCCCCCC#CC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.[Ni]
InChIInChI=1S/C25H30N2.Ni/c1-3-5-7-8-15-21-25(27-23-18-13-10-14-19-23)24(20-6-4-2)26-22-16-11-9-12-17-22;/h9-14,16-19H,3-8,20H2,1-2H3;/b26-24+,27-25+;
InChIKeyQFNRWKCHOIWKJL-PQZHMVGGSA-N
XLogP7.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.22
LogP ≤ 57.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
CID 87910737
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
CID 87876779
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
CID 173191327
5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
CID 87911198
5-N,6-N-bis(2-heptacos-4-ynylphenyl)pentadec-7-yne-5,6-diimine;nickel
CID 87912070
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
6-N,7-N-diphenyldodecane-6,7-diimine;palladium
CID 87874738
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
CID 87912188
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
CID 87911956
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
CID 21033589

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel (CID 87876795) is 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel is CCCCCC#CC(=N\c1ccccc1)/C(CCCC)=N/c1ccccc1.[Ni].
What is the InChIKey of 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel?
The InChIKey is QFNRWKCHOIWKJL-PQZHMVGGSA-N. The full InChI is InChI=1S/C25H30N2.Ni/c1-3-5-7-8-15-21-25(27-23-18-13-10-14-19-23)24(20-6-4-2)26-22-16-11-9-12-17-22;/h9-14,16-19H,3-8,20H2,1-2H3;/b26-24+,27-25+;.
What are the key properties of 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel?
5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel has a molecular weight of 417.22 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel is sourced from PubChem (CID 87876795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).