5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine

C67H110N2 — CID 87911895

IUPAC5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCC#Cc1ccc(/N=C(CCCC)/C(CCCCC)=N/c2ccc(C#CCCCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C67H110N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-50-62-54-58-64(59-55-62)68-66(52-12-8-4)67(53-47-11-7-3)69-65-60-56-63(57-61-65)51-49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h54-61H,5-47,52-53H2,1-4H3/b68-66+,69-67+
InChIKeyUKKXHEFFMQOKJY-WIQPLMEFSA-N
MW943.63 g/mol
LogP22.87
Rot. Bonds46

About 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine

5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine (PubChem CID 87911895) has the molecular formula C67H110N2 and a molecular weight of 943.63 g/mol. Its IUPAC name is 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine
PubChem CID87911895
Molecular FormulaC67H110N2
Molecular Weight943.63 g/mol
Exact Mass942.87
IUPAC Name5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine
SMILESCCCCCCCCCCCCCCCCCCCCC#Cc1ccc(/N=C(CCCC)/C(CCCCC)=N/c2ccc(C#CCCCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C67H110N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-50-62-54-58-64(59-55-62)68-66(52-12-8-4)67(53-47-11-7-3)69-65-60-56-63(57-61-65)51-49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h54-61H,5-47,52-53H2,1-4H3/b68-66+,69-67+
InChIKeyUKKXHEFFMQOKJY-WIQPLMEFSA-N
XLogP22.87
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.63
LogP ≤ 522.87
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'}

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Related Compounds

10-N-(4-hexadec-1-ynylphenyl)-9-N-phenylnonadec-11-yne-9,10-diimine;nickel
CID 87910737
5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
CID 87911699
5-N,6-N-bis(3-pent-1-ynylphenyl)undecane-5,6-diimine
CID 161465189
5-N,6-N-diphenylpentadecane-5,6-diimine;palladium
CID 87874969
3-N,4-N-diphenyldecane-3,4-diimine;palladium
CID 87876539
6-N,7-N-diphenyldodecane-6,7-diimine;palladium
CID 87874738
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
CID 87911336
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
7-N,8-N-diphenyltetradecane-7,8-diimine;nickel
CID 87874780

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine (CID 87911895) is 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine is CCCCCCCCCCCCCCCCCCCCC#Cc1ccc(/N=C(CCCC)/C(CCCCC)=N/c2ccc(C#CCCCCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine?
The InChIKey is UKKXHEFFMQOKJY-WIQPLMEFSA-N. The full InChI is InChI=1S/C67H110N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-50-62-54-58-64(59-55-62)68-66(52-12-8-4)67(53-47-11-7-3)69-65-60-56-63(57-61-65)51-49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h54-61H,5-47,52-53H2,1-4H3/b68-66+,69-67+.
What are the key properties of 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine?
5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine has a molecular weight of 943.63 g/mol, XLogP of 22.87, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(4-docos-1-ynylphenyl)undecane-5,6-diimine is sourced from PubChem (CID 87911895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).