6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel

C62H104N2Ni — CID 87912188

IUPAC6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni]
InChIInChI=1S/C62H104N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-48-62(64-60-53-57(45-17-11-5)50-58(54-60)46-18-12-6)61(47-41-14-8-2)63-59-51-55(43-15-9-3)49-56(52-59)44-16-10-4;/h49-54H,7-41,43-47H2,1-6H3;/b63-61+,64-62+;
InChIKeyPGZSKEGNVBRWBN-WTARTKBJSA-N
MW936.22 g/mol
LogP20.87
Rot. Bonds42

About 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel

6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel (PubChem CID 87912188) has the molecular formula C62H104N2Ni and a molecular weight of 936.22 g/mol. Its IUPAC name is 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel.

Molecular Properties

Compound Name6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
PubChem CID87912188
Molecular FormulaC62H104N2Ni
Molecular Weight936.22 g/mol
Exact Mass934.76
IUPAC Name6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni]
InChIInChI=1S/C62H104N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-48-62(64-60-53-57(45-17-11-5)50-58(54-60)46-18-12-6)61(47-41-14-8-2)63-59-51-55(43-15-9-3)49-56(52-59)44-16-10-4;/h49-54H,7-41,43-47H2,1-6H3;/b63-61+,64-62+;
InChIKeyPGZSKEGNVBRWBN-WTARTKBJSA-N
XLogP20.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.22
LogP ≤ 520.87
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 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel with MolForge

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Related Compounds

9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine;nickel
CID 87911956
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
CID 21033589
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
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
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875762
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594

Frequently Asked Questions

What is the IUPAC name of 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel?
The IUPAC name of 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel (CID 87912188) is 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel.
What is the SMILES notation for 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel?
The canonical SMILES for 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCC)=N/c1cc(CCCC)cc(CCCC)c1.[Ni].
What is the InChIKey of 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel?
The InChIKey is PGZSKEGNVBRWBN-WTARTKBJSA-N. The full InChI is InChI=1S/C62H104N2.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-48-62(64-60-53-57(45-17-11-5)50-58(54-60)46-18-12-6)61(47-41-14-8-2)63-59-51-55(43-15-9-3)49-56(52-59)44-16-10-4;/h49-54H,7-41,43-47H2,1-6H3;/b63-61+,64-62+;.
What are the key properties of 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel?
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel has a molecular weight of 936.22 g/mol, XLogP of 20.87, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel is sourced from PubChem (CID 87912188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).