6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine

C45H74N2 — CID 87911673

IUPAC6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=N\c1cc(C)cc(C)c1)/C(CCCCC)=N/c1cc(C)cc(C)c1
InChIInChI=1S/C45H74N2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-45(47-43-36-40(5)33-41(6)37-43)44(30-28-10-8-2)46-42-34-38(3)32-39(4)35-42/h32-37H,7-31H2,1-6H3/b46-44+,47-45+
InChIKeyRUYNEINPXUTKJZ-NFAUJPPVSA-N
MW643.10 g/mol
LogP15.56
Rot. Bonds28

About 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine

6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine (PubChem CID 87911673) has the molecular formula C45H74N2 and a molecular weight of 643.10 g/mol. Its IUPAC name is 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine.

Molecular Properties

Compound Name6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine
PubChem CID87911673
Molecular FormulaC45H74N2
Molecular Weight643.10 g/mol
Exact Mass642.59
IUPAC Name6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=N\c1cc(C)cc(C)c1)/C(CCCCC)=N/c1cc(C)cc(C)c1
InChIInChI=1S/C45H74N2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-45(47-43-36-40(5)33-41(6)37-43)44(30-28-10-8-2)46-42-34-38(3)32-39(4)35-42/h32-37H,7-31H2,1-6H3/b46-44+,47-45+
InChIKeyRUYNEINPXUTKJZ-NFAUJPPVSA-N
XLogP15.56
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 515.56
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

3-N,4-N-bis(3,5-dimethylphenyl)nonane-3,4-diimine
CID 21033543
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617
(Z)-4-N,5-N-bis(3,5-dimethylphenyl)undec-2-ene-4,5-diimine
CID 87912225
6-N-(3,5-dimethylphenyl)-5-N-(3-heptadecylphenyl)undecane-5,6-diimine;palladium
CID 87901192
(E)-9-N,10-N-bis(3,5-dimethylphenyl)triacont-11-ene-9,10-diimine;nickel
CID 87911593
5-N-(3,4-dimethylphenyl)-6-N-(3,5-dimethylphenyl)decane-5,6-diimine;nickel
CID 87874872
9-N,10-N-bis(3,5-dibutylphenyl)octadecane-9,10-diimine
CID 21033461
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
2-N-(3,5-dimethylphenyl)-3-N-(4-heptacosylphenyl)heptane-2,3-diimine
CID 21033913
5-N,6-N-bis(3,5-dibutylphenyl)dodecane-5,6-diimine;palladium
CID 87912205

Frequently Asked Questions

What is the IUPAC name of 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine?
The IUPAC name of 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine (CID 87911673) is 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine.
What is the SMILES notation for 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine?
The canonical SMILES for 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine is CCCCCCCCCCCCCCCCCCCCCCC(=N\c1cc(C)cc(C)c1)/C(CCCCC)=N/c1cc(C)cc(C)c1.
What is the InChIKey of 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine?
The InChIKey is RUYNEINPXUTKJZ-NFAUJPPVSA-N. The full InChI is InChI=1S/C45H74N2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-45(47-43-36-40(5)33-41(6)37-43)44(30-28-10-8-2)46-42-34-38(3)32-39(4)35-42/h32-37H,7-31H2,1-6H3/b46-44+,47-45+.
What are the key properties of 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine?
6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine has a molecular weight of 643.10 g/mol, XLogP of 15.56, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,7-N-bis(3,5-dimethylphenyl)nonacosane-6,7-diimine is sourced from PubChem (CID 87911673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).