3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine

C46H76N2 — CID 87874819

IUPAC3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
SMILESCCCCCCCCCCCc1ccc(/N=C(CC)/C(CCCCCCCC)=N/c2ccc(CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H76N2/c1-5-9-12-15-18-20-22-24-27-30-41-33-37-43(38-34-41)47-45(8-4)46(32-29-26-17-14-11-7-3)48-44-39-35-42(36-40-44)31-28-25-23-21-19-16-13-10-6-2/h33-40H,5-32H2,1-4H3/b47-45+,48-46+
InChIKeyUKNLUINFCCFOAR-MLGMXDONSA-N
MW657.13 g/mol
LogP15.84
Rot. Bonds31

About 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine

3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine (PubChem CID 87874819) has the molecular formula C46H76N2 and a molecular weight of 657.13 g/mol. Its IUPAC name is 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine.

Molecular Properties

Compound Name3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
PubChem CID87874819
Molecular FormulaC46H76N2
Molecular Weight657.13 g/mol
Exact Mass656.60
IUPAC Name3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
SMILESCCCCCCCCCCCc1ccc(/N=C(CC)/C(CCCCCCCC)=N/c2ccc(CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H76N2/c1-5-9-12-15-18-20-22-24-27-30-41-33-37-43(38-34-41)47-45(8-4)46(32-29-26-17-14-11-7-3)48-44-39-35-42(36-40-44)31-28-25-23-21-19-16-13-10-6-2/h33-40H,5-32H2,1-4H3/b47-45+,48-46+
InChIKeyUKNLUINFCCFOAR-MLGMXDONSA-N
XLogP15.84
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 ≤ 515.84
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'}

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Related Compounds

5-N,6-N-bis(4-tricosylphenyl)decane-5,6-diimine
CID 87910659
2-N,3-N-bis(4-henicosylphenyl)heptane-2,3-diimine;nickel
CID 87912567
9-N,10-N-bis(4-heptadecylphenyl)icos-11-yne-9,10-diimine
CID 87912398
3-N,4-N-diphenyldecane-3,4-diimine;palladium
CID 87876539
3-N,4-N-diphenyldecane-3,4-diimine;nickel
CID 87875369
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine
CID 87910715
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
(Z)-4-N,5-N-bis(4-heptadecylphenyl)tridec-2-ene-4,5-diimine;nickel
CID 87910714
3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
CID 87910718
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine?
The IUPAC name of 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine (CID 87874819) is 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine.
What is the SMILES notation for 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine?
The canonical SMILES for 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine is CCCCCCCCCCCc1ccc(/N=C(CC)/C(CCCCCCCC)=N/c2ccc(CCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine?
The InChIKey is UKNLUINFCCFOAR-MLGMXDONSA-N. The full InChI is InChI=1S/C46H76N2/c1-5-9-12-15-18-20-22-24-27-30-41-33-37-43(38-34-41)47-45(8-4)46(32-29-26-17-14-11-7-3)48-44-39-35-42(36-40-44)31-28-25-23-21-19-16-13-10-6-2/h33-40H,5-32H2,1-4H3/b47-45+,48-46+.
What are the key properties of 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine?
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine has a molecular weight of 657.13 g/mol, XLogP of 15.84, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine is sourced from PubChem (CID 87874819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).