5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine

C40H64N2 — CID 21033195

IUPAC5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
SMILESCCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCC)=N/c1ccc(CCCC)c(CCCC)c1
InChIInChI=1S/C40H64N2/c1-7-13-19-20-26-40(42-38-30-28-34(22-15-9-3)36(32-38)24-17-11-5)39(25-18-12-6)41-37-29-27-33(21-14-8-2)35(31-37)23-16-10-4/h27-32H,7-26H2,1-6H3/b41-39+,42-40+
InChIKeyLEBWJIUBWYBSQB-LMXNTIJMSA-N
MW572.97 g/mol
LogP13.06
Rot. Bonds23

About 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine

5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine (PubChem CID 21033195) has the molecular formula C40H64N2 and a molecular weight of 572.97 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
PubChem CID21033195
Molecular FormulaC40H64N2
Molecular Weight572.97 g/mol
Exact Mass572.51
IUPAC Name5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
SMILESCCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCC)=N/c1ccc(CCCC)c(CCCC)c1
InChIInChI=1S/C40H64N2/c1-7-13-19-20-26-40(42-38-30-28-34(22-15-9-3)36(32-38)24-17-11-5)39(25-18-12-6)41-37-29-27-33(21-14-8-2)35(31-37)23-16-10-4/h27-32H,7-26H2,1-6H3/b41-39+,42-40+
InChIKeyLEBWJIUBWYBSQB-LMXNTIJMSA-N
XLogP13.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.97
LogP ≤ 513.06
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(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dipropylphenyl)undecane-5,6-diimine;palladium
CID 87912016
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine?
The IUPAC name of 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine (CID 21033195) is 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine.
What is the SMILES notation for 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine?
The canonical SMILES for 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine is CCCCCCC(=N\c1ccc(CCCC)c(CCCC)c1)/C(CCCC)=N/c1ccc(CCCC)c(CCCC)c1.
What is the InChIKey of 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine?
The InChIKey is LEBWJIUBWYBSQB-LMXNTIJMSA-N. The full InChI is InChI=1S/C40H64N2/c1-7-13-19-20-26-40(42-38-30-28-34(22-15-9-3)36(32-38)24-17-11-5)39(25-18-12-6)41-37-29-27-33(21-14-8-2)35(31-37)23-16-10-4/h27-32H,7-26H2,1-6H3/b41-39+,42-40+.
What are the key properties of 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine?
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine has a molecular weight of 572.97 g/mol, XLogP of 13.06, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine is sourced from PubChem (CID 21033195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).