9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine

C46H76N2 — CID 21033461

IUPAC9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
SMILESCCCCCCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCC)cc(CCCC)c1
InChIInChI=1S/C46H76N2/c1-7-13-19-21-23-25-31-45(47-43-35-39(27-15-9-3)33-40(36-43)28-16-10-4)46(32-26-24-22-20-14-8-2)48-44-37-41(29-17-11-5)34-42(38-44)30-18-12-6/h33-38H,7-32H2,1-6H3/b47-45+,48-46+
InChIKeyBUHQNTXVGDGMPM-MLGMXDONSA-N
MW657.13 g/mol
LogP15.40
Rot. Bonds29

About 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine

9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine (PubChem CID 21033461) has the molecular formula C46H76N2 and a molecular weight of 657.13 g/mol. Its IUPAC name is 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine.

Molecular Properties

Compound Name9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
PubChem CID21033461
Molecular FormulaC46H76N2
Molecular Weight657.13 g/mol
Exact Mass656.60
IUPAC Name9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
SMILESCCCCCCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCC)cc(CCCC)c1
InChIInChI=1S/C46H76N2/c1-7-13-19-21-23-25-31-45(47-43-35-39(27-15-9-3)33-40(36-43)28-16-10-4)46(32-26-24-22-20-14-8-2)48-44-37-41(29-17-11-5)34-42(38-44)30-18-12-6/h33-38H,7-32H2,1-6H3/b47-45+,48-46+
InChIKeyBUHQNTXVGDGMPM-MLGMXDONSA-N
XLogP15.40
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.13
LogP ≤ 515.40
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(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
9-N,10-N-bis(3,5-dipentylphenyl)octadecane-9,10-diimine;nickel
CID 87912252
6-N,7-N-bis(3,5-dipentylphenyl)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
5-N,6-N-bis(3,5-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875762
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;palladium
CID 87876553
(E)-9-N,10-N-bis(3,5-dibutylphenyl)tritriacont-11-ene-9,10-diimine
CID 87876819
6-N,7-N-bis(3,5-dibutylphenyl)tetratriacont-8-yne-6,7-diimine;nickel
CID 87912188
(E)-9-N,10-N-bis(3,5-dibutylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87875887
5-N,6-N-bis(3-pentadecylphenyl)dotriacontane-5,6-diimine
CID 21033674

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine?
The IUPAC name of 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine (CID 21033461) is 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine.
What is the SMILES notation for 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine?
The canonical SMILES for 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine is CCCCCCCCC(=N\c1cc(CCCC)cc(CCCC)c1)/C(CCCCCCCC)=N/c1cc(CCCC)cc(CCCC)c1.
What is the InChIKey of 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine?
The InChIKey is BUHQNTXVGDGMPM-MLGMXDONSA-N. The full InChI is InChI=1S/C46H76N2/c1-7-13-19-21-23-25-31-45(47-43-35-39(27-15-9-3)33-40(36-43)28-16-10-4)46(32-26-24-22-20-14-8-2)48-44-37-41(29-17-11-5)34-42(38-44)30-18-12-6/h33-38H,7-32H2,1-6H3/b47-45+,48-46+.
What are the key properties of 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine?
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine has a molecular weight of 657.13 g/mol, XLogP of 15.40, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine is sourced from PubChem (CID 21033461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).