10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel

C47H70N2Ni — CID 87910737

IUPAC10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
SMILESCCCCCCCC#CC(=N\c1ccc(C#CCCCCCCCCCCCCCC)cc1)/C(CCCCCCCC)=N/c1ccccc1.[Ni]
InChIInChI=1S/C47H70N2.Ni/c1-4-7-10-13-16-17-18-19-20-21-22-24-25-29-34-43-39-41-45(42-40-43)49-47(38-33-27-23-14-11-8-5-2)46(37-32-26-15-12-9-6-3)48-44-35-30-28-31-36-44;/h28,30-31,35-36,39-42H,4-27,32,37H2,1-3H3;/b48-46+,49-47+;
InChIKeyXHKPPJXXCYMERK-KGFLNXJKSA-N
MW721.78 g/mol
LogP15.09
Rot. Bonds27

About 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel

10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel (PubChem CID 87910737) has the molecular formula C47H70N2Ni and a molecular weight of 721.78 g/mol. Its IUPAC name is 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel.

Molecular Properties

Compound Name10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
PubChem CID87910737
Molecular FormulaC47H70N2Ni
Molecular Weight721.78 g/mol
Exact Mass720.49
IUPAC Name10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
SMILESCCCCCCCC#CC(=N\c1ccc(C#CCCCCCCCCCCCCCC)cc1)/C(CCCCCCCC)=N/c1ccccc1.[Ni]
InChIInChI=1S/C47H70N2.Ni/c1-4-7-10-13-16-17-18-19-20-21-22-24-25-29-34-43-39-41-45(42-40-43)49-47(38-33-27-23-14-11-8-5-2)46(37-32-26-15-12-9-6-3)48-44-35-30-28-31-36-44;/h28,30-31,35-36,39-42H,4-27,32,37H2,1-3H3;/b48-46+,49-47+;
InChIKeyXHKPPJXXCYMERK-KGFLNXJKSA-N
XLogP15.09
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.78
LogP ≤ 515.09
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'}

Analyze 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel with MolForge

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Related Compounds

5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine
CID 87911895
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(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
CID 87911699
5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
CID 173191327
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;nickel
CID 87911956
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
CID 87912188
3-N,4-N-diphenyldecane-3,4-diimine;palladium
CID 87876539
3-N,4-N-diphenyldecane-3,4-diimine;nickel
CID 87875369
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969

Frequently Asked Questions

What is the IUPAC name of 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel?
The IUPAC name of 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel (CID 87910737) is 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel.
What is the SMILES notation for 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel?
The canonical SMILES for 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel is CCCCCCCC#CC(=N\c1ccc(C#CCCCCCCCCCCCCCC)cc1)/C(CCCCCCCC)=N/c1ccccc1.[Ni].
What is the InChIKey of 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel?
The InChIKey is XHKPPJXXCYMERK-KGFLNXJKSA-N. The full InChI is InChI=1S/C47H70N2.Ni/c1-4-7-10-13-16-17-18-19-20-21-22-24-25-29-34-43-39-41-45(42-40-43)49-47(38-33-27-23-14-11-8-5-2)46(37-32-26-15-12-9-6-3)48-44-35-30-28-31-36-44;/h28,30-31,35-36,39-42H,4-27,32,37H2,1-3H3;/b48-46+,49-47+;.
What are the key properties of 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel?
10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel has a molecular weight of 721.78 g/mol, XLogP of 15.09, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel is sourced from PubChem (CID 87910737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).