4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine

C34H48N2 — CID 87875304

IUPAC4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine
SMILESC#CCCc1ccccc1/N=C(CCCC)/C(CC)=N/c1cc(CCCCC)cc(CCCCC)c1
InChIInChI=1S/C34H48N2/c1-6-11-15-19-28-25-29(20-16-12-7-2)27-31(26-28)35-32(10-5)34(23-14-9-4)36-33-24-18-17-22-30(33)21-13-8-3/h3,17-18,22,24-27H,6-7,9-16,19-21,23H2,1-2,4-5H3/b35-32+,36-34+
InChIKeyBIGISBGERZHSFO-UPJNHMSQSA-N
MW484.77 g/mol
LogP10.16
Rot. Bonds17

About 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine

4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine (PubChem CID 87875304) has the molecular formula C34H48N2 and a molecular weight of 484.77 g/mol. Its IUPAC name is 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine.

Molecular Properties

Compound Name4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine
PubChem CID87875304
Molecular FormulaC34H48N2
Molecular Weight484.77 g/mol
Exact Mass484.38
IUPAC Name4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine
SMILESC#CCCc1ccccc1/N=C(CCCC)/C(CC)=N/c1cc(CCCCC)cc(CCCCC)c1
InChIInChI=1S/C34H48N2/c1-6-11-15-19-28-25-29(20-16-12-7-2)27-31(26-28)35-32(10-5)34(23-14-9-4)36-33-24-18-17-22-30(33)21-13-8-3/h3,17-18,22,24-27H,6-7,9-16,19-21,23H2,1-2,4-5H3/b35-32+,36-34+
InChIKeyBIGISBGERZHSFO-UPJNHMSQSA-N
XLogP10.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 510.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-N,4-N-bis(3,5-dipentylphenyl)octane-3,4-diimine
CID 21033571
5-N,6-N-bis(3,5-dipentylphenyl)undecane-5,6-diimine
CID 21033594
5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
3-N,4-N-bis(2-oct-4-ynylphenyl)octane-3,4-diimine
CID 21033739
6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
CID 87911467
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706
5-N,6-N-bis(2-octadec-4-ynylphenyl)dodecane-5,6-diimine;nickel
CID 87876009
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine;nickel
CID 87876705
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)tridecane-6,7-diimine;nickel
CID 87876162
6-N,7-N-bis(3,5-dipentylphenyl)dotriacontane-6,7-diimine;nickel
CID 87912378

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine?
The IUPAC name of 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine (CID 87875304) is 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine.
What is the SMILES notation for 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine?
The canonical SMILES for 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine is C#CCCc1ccccc1/N=C(CCCC)/C(CC)=N/c1cc(CCCCC)cc(CCCCC)c1.
What is the InChIKey of 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine?
The InChIKey is BIGISBGERZHSFO-UPJNHMSQSA-N. The full InChI is InChI=1S/C34H48N2/c1-6-11-15-19-28-25-29(20-16-12-7-2)27-31(26-28)35-32(10-5)34(23-14-9-4)36-33-24-18-17-22-30(33)21-13-8-3/h3,17-18,22,24-27H,6-7,9-16,19-21,23H2,1-2,4-5H3/b35-32+,36-34+.
What are the key properties of 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine?
4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine has a molecular weight of 484.77 g/mol, XLogP of 10.16, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-but-3-ynylphenyl)-3-N-(3,5-dipentylphenyl)octane-3,4-diimine is sourced from PubChem (CID 87875304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).