9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine

C66H112N2 — CID 87912398

IUPAC9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
SMILESCCCCCCCCC#CC(=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1)/C(CCCCCCCC)=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C66H112N2/c1-5-9-13-17-21-24-26-28-30-32-34-36-38-41-45-49-61-53-57-63(58-54-61)67-65(51-47-43-20-16-12-8-4)66(52-48-44-40-23-19-15-11-7-3)68-64-59-55-62(56-60-64)50-46-42-39-37-35-33-31-29-27-25-22-18-14-10-6-2/h53-60H,5-47,49-51H2,1-4H3/b67-65+,68-66+
InChIKeyNKDKGLBDZLYCNU-QHPKXGADSA-N
MW933.64 g/mol
LogP22.86
Rot. Bonds48

About 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine

9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine (PubChem CID 87912398) has the molecular formula C66H112N2 and a molecular weight of 933.64 g/mol. Its IUPAC name is 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine.

Molecular Properties

Compound Name9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
PubChem CID87912398
Molecular FormulaC66H112N2
Molecular Weight933.64 g/mol
Exact Mass932.88
IUPAC Name9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
SMILESCCCCCCCCC#CC(=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1)/C(CCCCCCCC)=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C66H112N2/c1-5-9-13-17-21-24-26-28-30-32-34-36-38-41-45-49-61-53-57-63(58-54-61)67-65(51-47-43-20-16-12-8-4)66(52-48-44-40-23-19-15-11-7-3)68-64-59-55-62(56-60-64)50-46-42-39-37-35-33-31-29-27-25-22-18-14-10-6-2/h53-60H,5-47,49-51H2,1-4H3/b67-65+,68-66+
InChIKeyNKDKGLBDZLYCNU-QHPKXGADSA-N
XLogP22.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.64
LogP ≤ 522.86
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
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-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
5-N,6-N-diphenyltridec-7-yne-5,6-diimine;nickel
CID 87876795
5-N,6-N-bis(4-tricosylphenyl)hentriacont-7-yne-5,6-diimine;bis(2-carboxy-3-ethyl-6-hydroxyphenolate);nickel(2+)
CID 173149460
10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
CID 87910737
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
5-N,6-N-bis(3,5-diethylphenyl)nonadec-7-yne-5,6-diimine;palladium
CID 87911198
5-N,6-N-bis(4-pentacos-1-enylphenyl)heptadec-7-yne-5,6-diimine;nickel
CID 173191327
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
CID 87876779
5-[4-[10-(3,5-dimethylphenyl)iminohenicos-11-yn-9-ylideneamino]phenyl]pentane-1,2,3,4-tetrol;nickel
CID 87912142

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine?
The IUPAC name of 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine (CID 87912398) is 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine.
What is the SMILES notation for 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine?
The canonical SMILES for 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine is CCCCCCCCC#CC(=N\c1ccc(CCCCCCCCCCCCCCCCC)cc1)/C(CCCCCCCC)=N/c1ccc(CCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine?
The InChIKey is NKDKGLBDZLYCNU-QHPKXGADSA-N. The full InChI is InChI=1S/C66H112N2/c1-5-9-13-17-21-24-26-28-30-32-34-36-38-41-45-49-61-53-57-63(58-54-61)67-65(51-47-43-20-16-12-8-4)66(52-48-44-40-23-19-15-11-7-3)68-64-59-55-62(56-60-64)50-46-42-39-37-35-33-31-29-27-25-22-18-14-10-6-2/h53-60H,5-47,49-51H2,1-4H3/b67-65+,68-66+.
What are the key properties of 9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine?
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine has a molecular weight of 933.64 g/mol, XLogP of 22.86, 48 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(4-heptadecylphenyl)icos-11-yne-9,10-diimine is sourced from PubChem (CID 87912398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).