3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine

C40H64N2 — CID 21033571

IUPAC3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
SMILESCCCCCc1cc(CCCCC)cc(/N=C(CC)/C(CCCC)=N/c2cc(CCCCC)cc(CCCCC)c2)c1
InChIInChI=1S/C40H64N2/c1-7-13-18-22-33-27-34(23-19-14-8-2)30-37(29-33)41-39(12-6)40(26-17-11-5)42-38-31-35(24-20-15-9-3)28-36(32-38)25-21-16-10-4/h27-32H,7-26H2,1-6H3/b41-39+,42-40+
InChIKeyHXQRWAKDVMJMGD-LMXNTIJMSA-N
MW572.97 g/mol
LogP13.06
Rot. Bonds23

About 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine

3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine (PubChem CID 21033571) has the molecular formula C40H64N2 and a molecular weight of 572.97 g/mol. Its IUPAC name is 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine.

Molecular Properties

Compound Name3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
PubChem CID21033571
Molecular FormulaC40H64N2
Molecular Weight572.97 g/mol
Exact Mass572.51
IUPAC Name3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
SMILESCCCCCc1cc(CCCCC)cc(/N=C(CC)/C(CCCC)=N/c2cc(CCCCC)cc(CCCCC)c2)c1
InChIInChI=1S/C40H64N2/c1-7-13-18-22-33-27-34(23-19-14-8-2)30-37(29-33)41-39(12-6)40(26-17-11-5)42-38-31-35(24-20-15-9-3)28-36(32-38)25-21-16-10-4/h27-32H,7-26H2,1-6H3/b41-39+,42-40+
InChIKeyHXQRWAKDVMJMGD-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(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
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-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875762
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
3-N,4-N-bis(3,5-diethylphenyl)octane-3,4-diimine
CID 87874647
5-N,6-N-bis(3,5-dipropylphenyl)decane-5,6-diimine;palladium
CID 87876553
3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
CID 87910718
4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine
CID 87875304
3-N,4-N-bis(4-undecylphenyl)dodecane-3,4-diimine
CID 87874819

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine?
The IUPAC name of 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine (CID 21033571) is 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine.
What is the SMILES notation for 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine?
The canonical SMILES for 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine is CCCCCc1cc(CCCCC)cc(/N=C(CC)/C(CCCC)=N/c2cc(CCCCC)cc(CCCCC)c2)c1.
What is the InChIKey of 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine?
The InChIKey is HXQRWAKDVMJMGD-LMXNTIJMSA-N. The full InChI is InChI=1S/C40H64N2/c1-7-13-18-22-33-27-34(23-19-14-8-2)30-37(29-33)41-39(12-6)40(26-17-11-5)42-38-31-35(24-20-15-9-3)28-36(32-38)25-21-16-10-4/h27-32H,7-26H2,1-6H3/b41-39+,42-40+.
What are the key properties of 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine?
3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-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 3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine is sourced from PubChem (CID 21033571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).