1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine

C34H52N2 — CID 87910681

IUPAC1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
SMILESCCCCCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C34H52N2/c1-4-7-10-12-14-16-18-30-21-25-32(26-22-30)35-29-34(20-9-6-3)36-33-27-23-31(24-28-33)19-17-15-13-11-8-5-2/h21-29H,4-20H2,1-3H3/b35-29+,36-34+
InChIKeyCVRDXCLRGYZRQJ-GBGJXMMJSA-N
MW488.80 g/mol
LogP11.16
Rot. Bonds20

About 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine

1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine (PubChem CID 87910681) has the molecular formula C34H52N2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
PubChem CID87910681
Molecular FormulaC34H52N2
Molecular Weight488.80 g/mol
Exact Mass488.41
IUPAC Name1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
SMILESCCCCCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C34H52N2/c1-4-7-10-12-14-16-18-30-21-25-32(26-22-30)35-29-34(20-9-6-3)36-33-27-23-31(24-28-33)19-17-15-13-11-8-5-2/h21-29H,4-20H2,1-3H3/b35-29+,36-34+
InChIKeyCVRDXCLRGYZRQJ-GBGJXMMJSA-N
XLogP11.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 511.16
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(4-prop-1-enylphenyl)heptane-1,2-diimine
CID 87912107
5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
2-N-(4-decylphenyl)-1-N-phenylpropane-1,2-diimine;nickel
CID 87875058
1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate
CID 159332092
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
1-N-(3,5-dibutylphenyl)-2-N-(4-docos-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191313
(E)-1-N,2-N-bis(4-heptylphenyl)heptacos-3-ene-1,2-diimine;nickel
CID 87912400
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390
(E)-1-N,2-N-bis(4-heptadecylphenyl)undec-3-ene-1,2-diimine;nickel
CID 87911170
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine (CID 87910681) is 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine is CCCCCCCCc1ccc(/N=C/C(CCCC)=N/c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine?
The InChIKey is CVRDXCLRGYZRQJ-GBGJXMMJSA-N. The full InChI is InChI=1S/C34H52N2/c1-4-7-10-12-14-16-18-30-21-25-32(26-22-30)35-29-34(20-9-6-3)36-33-27-23-31(24-28-33)19-17-15-13-11-8-5-2/h21-29H,4-20H2,1-3H3/b35-29+,36-34+.
What are the key properties of 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine?
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine has a molecular weight of 488.80 g/mol, XLogP of 11.16, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine is sourced from PubChem (CID 87910681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).