9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel

C63H106N2Ni — CID 87911956

IUPAC9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C63H106N2.Ni/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-43-49-63(65-61-54-58(46-40-17-11-5)51-59(55-61)47-41-18-12-6)62(48-42-36-22-20-14-8-2)64-60-52-56(44-38-15-9-3)50-57(53-60)45-39-16-10-4;/h50-55H,7-42,44-48H2,1-6H3;/b64-62+,65-63+;
InChIKeyOIUXLANJPWUTCD-TXKRPRBQSA-N
MW950.25 g/mol
LogP21.26
Rot. Bonds43

About 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel

9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel (PubChem CID 87911956) has the molecular formula C63H106N2Ni and a molecular weight of 950.25 g/mol. Its IUPAC name is 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel.

Molecular Properties

Compound Name9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
PubChem CID87911956
Molecular FormulaC63H106N2Ni
Molecular Weight950.25 g/mol
Exact Mass948.77
IUPAC Name9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni]
InChIInChI=1S/C63H106N2.Ni/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-43-49-63(65-61-54-58(46-40-17-11-5)51-59(55-61)47-41-18-12-6)62(48-42-36-22-20-14-8-2)64-60-52-56(44-38-15-9-3)50-57(53-60)45-39-16-10-4;/h50-55H,7-42,44-48H2,1-6H3;/b64-62+,65-63+;
InChIKeyOIUXLANJPWUTCD-TXKRPRBQSA-N
XLogP21.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.25
LogP ≤ 521.26
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

9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
CID 21033589
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
CID 87912188
5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
CID 87911198
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine
CID 91359158

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel?
The IUPAC name of 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel (CID 87911956) is 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel.
What is the SMILES notation for 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel?
The canonical SMILES for 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel is CCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.[Ni].
What is the InChIKey of 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel?
The InChIKey is OIUXLANJPWUTCD-TXKRPRBQSA-N. The full InChI is InChI=1S/C63H106N2.Ni/c1-7-13-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-43-49-63(65-61-54-58(46-40-17-11-5)51-59(55-61)47-41-18-12-6)62(48-42-36-22-20-14-8-2)64-60-52-56(44-38-15-9-3)50-57(53-60)45-39-16-10-4;/h50-55H,7-42,44-48H2,1-6H3;/b64-62+,65-63+;.
What are the key properties of 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel?
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel has a molecular weight of 950.25 g/mol, XLogP of 21.26, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel is sourced from PubChem (CID 87911956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).