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

C63H106N2 — CID 21033589

IUPAC9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
SMILESCCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1
InChIInChI=1S/C63H106N2/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+
InChIKeyNDBWFHVSLMVSPH-OERYHQMPSA-N
MW891.55 g/mol
LogP21.26
Rot. Bonds43

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

9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine (PubChem CID 21033589) has the molecular formula C63H106N2 and a molecular weight of 891.55 g/mol. Its IUPAC name is 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine.

Molecular Properties

Compound Name9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
PubChem CID21033589
Molecular FormulaC63H106N2
Molecular Weight891.55 g/mol
Exact Mass890.84
IUPAC Name9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine
SMILESCCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1
InChIInChI=1S/C63H106N2/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+
InChIKeyNDBWFHVSLMVSPH-OERYHQMPSA-N
XLogP21.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.55
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;nickel
CID 87911956
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
9-N,10-N-bis(3,5-dipentylphenyl)henicos-11-en-7-yne-9,10-diimine
CID 91359158
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine?
The IUPAC name of 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine (CID 21033589) is 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine.
What is the SMILES notation for 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine?
The canonical SMILES for 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine is CCCCCCCCCCCCCCCCCCCC#CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCCC)cc(CCCCC)c1.
What is the InChIKey of 9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine?
The InChIKey is NDBWFHVSLMVSPH-OERYHQMPSA-N. The full InChI is InChI=1S/C63H106N2/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?
9-N,10-N-bis(3,5-dipentylphenyl)hentriacont-11-yne-9,10-diimine has a molecular weight of 891.55 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 is sourced from PubChem (CID 21033589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).