2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine

C53H86N2 — CID 21033427

IUPAC2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine
SMILESCCCCCCCCCCCCCCCCC#CC(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(C)=N/c1ccc(CCCCC)c(CCCCC)c1
InChIInChI=1S/C53H86N2/c1-7-12-17-18-19-20-21-22-23-24-25-26-27-28-29-34-39-53(55-52-43-41-48(36-31-14-9-3)50(45-52)38-33-16-11-5)46(6)54-51-42-40-47(35-30-13-8-2)49(44-51)37-32-15-10-4/h40-45H,7-33,35-38H2,1-6H3/b54-46+,55-53+
InChIKeyLHHNKQALURQIFS-MPMGLWSOSA-N
MW751.28 g/mol
LogP17.36
Rot. Bonds33

About 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine

2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine (PubChem CID 21033427) has the molecular formula C53H86N2 and a molecular weight of 751.28 g/mol. Its IUPAC name is 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine
PubChem CID21033427
Molecular FormulaC53H86N2
Molecular Weight751.28 g/mol
Exact Mass750.68
IUPAC Name2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine
SMILESCCCCCCCCCCCCCCCCC#CC(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(C)=N/c1ccc(CCCCC)c(CCCCC)c1
InChIInChI=1S/C53H86N2/c1-7-12-17-18-19-20-21-22-23-24-25-26-27-28-29-34-39-53(55-52-43-41-48(36-31-14-9-3)50(45-52)38-33-16-11-5)46(6)54-51-42-40-47(35-30-13-8-2)49(44-51)37-32-15-10-4/h40-45H,7-33,35-38H2,1-6H3/b54-46+,55-53+
InChIKeyLHHNKQALURQIFS-MPMGLWSOSA-N
XLogP17.36
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 517.36
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

2-N,3-N-bis(3,4-dipropylphenyl)octadec-4-yne-2,3-diimine
CID 87911816
(E)-24-N,25-N-bis(3,4-dibutylphenyl)pentacont-22-en-26-yne-24,25-diimine;nickel
CID 87911389
1-N,2-N-bis(3,4-dibutylphenyl)dec-3-yne-1,2-diimine
CID 22045998
21-N-(3,4-dipropylphenyl)-20-N-(4-propylphenyl)dotetracont-18-en-22-yne-20,21-diimine;nickel
CID 87910563
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
5-N,6-N-bis(3,4-dipentylphenyl)dodec-7-yne-5,6-diimine;bis(2-carboxy-6-hydroxy-3-propylphenolate);palladium(2+)
CID 173149104
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
CID 87876779

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine (CID 21033427) is 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine is CCCCCCCCCCCCCCCCC#CC(=N\c1ccc(CCCCC)c(CCCCC)c1)/C(C)=N/c1ccc(CCCCC)c(CCCCC)c1.
What is the InChIKey of 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine?
The InChIKey is LHHNKQALURQIFS-MPMGLWSOSA-N. The full InChI is InChI=1S/C53H86N2/c1-7-12-17-18-19-20-21-22-23-24-25-26-27-28-29-34-39-53(55-52-43-41-48(36-31-14-9-3)50(45-52)38-33-16-11-5)46(6)54-51-42-40-47(35-30-13-8-2)49(44-51)37-32-15-10-4/h40-45H,7-33,35-38H2,1-6H3/b54-46+,55-53+.
What are the key properties of 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine?
2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine has a molecular weight of 751.28 g/mol, XLogP of 17.36, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(3,4-dipentylphenyl)henicos-4-yne-2,3-diimine is sourced from PubChem (CID 21033427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).