1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine

C46H76N2 — CID 87912504

IUPAC1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
SMILESCCCCCCCCCCCCCCCCc1cccc(/N=C(/C=N/c2ccc(CCCCC)c(CCCCC)c2)CCCCCC)c1
InChIInChI=1S/C46H76N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-27-30-41-31-29-35-45(38-41)48-46(34-28-14-10-6-2)40-47-44-37-36-42(32-25-11-7-3)43(39-44)33-26-12-8-4/h29,31,35-40H,5-28,30,32-34H2,1-4H3/b47-40+,48-46+
InChIKeyDGFUSFIWLHAVMB-JHDBWECHSA-N
MW657.13 g/mol
LogP15.62
Rot. Bonds31

About 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine

1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine (PubChem CID 87912504) has the molecular formula C46H76N2 and a molecular weight of 657.13 g/mol. Its IUPAC name is 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine.

Molecular Properties

Compound Name1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
PubChem CID87912504
Molecular FormulaC46H76N2
Molecular Weight657.13 g/mol
Exact Mass656.60
IUPAC Name1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
SMILESCCCCCCCCCCCCCCCCc1cccc(/N=C(/C=N/c2ccc(CCCCC)c(CCCCC)c2)CCCCCC)c1
InChIInChI=1S/C46H76N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-27-30-41-31-29-35-45(38-41)48-46(34-28-14-10-6-2)40-47-44-37-36-42(32-25-11-7-3)43(39-44)33-26-12-8-4/h29,31,35-40H,5-28,30,32-34H2,1-4H3/b47-40+,48-46+
InChIKeyDGFUSFIWLHAVMB-JHDBWECHSA-N
XLogP15.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.13
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)
CID 173181095
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674
5-N,6-N-bis(3-hexylphenyl)tetradecane-5,6-diimine;nickel
CID 87911240
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel
CID 87739781
5-N,6-N-bis(3-nonadecylphenyl)decane-5,6-diimine;nickel
CID 87901125
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine?
The IUPAC name of 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine (CID 87912504) is 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine.
What is the SMILES notation for 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine?
The canonical SMILES for 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine is CCCCCCCCCCCCCCCCc1cccc(/N=C(/C=N/c2ccc(CCCCC)c(CCCCC)c2)CCCCCC)c1.
What is the InChIKey of 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine?
The InChIKey is DGFUSFIWLHAVMB-JHDBWECHSA-N. The full InChI is InChI=1S/C46H76N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-27-30-41-31-29-35-45(38-41)48-46(34-28-14-10-6-2)40-47-44-37-36-42(32-25-11-7-3)43(39-44)33-26-12-8-4/h29,31,35-40H,5-28,30,32-34H2,1-4H3/b47-40+,48-46+.
What are the key properties of 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine?
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine has a molecular weight of 657.13 g/mol, XLogP of 15.62, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine is sourced from PubChem (CID 87912504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).