N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline

C31H43NSi — CID 69403174

IUPACN,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline
SMILESCCCCCCN(CCCCCC)c1cc(C#C[Si](C)(C)C)ccc1C#Cc1ccccc1
InChIInChI=1S/C31H43NSi/c1-6-8-10-15-24-32(25-16-11-9-7-2)31-27-29(23-26-33(3,4)5)20-22-30(31)21-19-28-17-13-12-14-18-28/h12-14,17-18,20,22,27H,6-11,15-16,24-25H2,1-5H3
InChIKeyJVKCQWUCYBVXCK-UHFFFAOYSA-N
MW457.78 g/mol
LogP8.28
Rot. Bonds11

About N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline

N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline (PubChem CID 69403174) has the molecular formula C31H43NSi and a molecular weight of 457.78 g/mol. Its IUPAC name is N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline.

Molecular Properties

Compound NameN,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline
PubChem CID69403174
Molecular FormulaC31H43NSi
Molecular Weight457.78 g/mol
Exact Mass457.32
IUPAC NameN,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline
SMILESCCCCCCN(CCCCCC)c1cc(C#C[Si](C)(C)C)ccc1C#Cc1ccccc1
InChIInChI=1S/C31H43NSi/c1-6-8-10-15-24-32(25-16-11-9-7-2)31-27-29(23-26-33(3,4)5)20-22-30(31)21-19-28-17-13-12-14-18-28/h12-14,17-18,20,22,27H,6-11,15-16,24-25H2,1-5H3
InChIKeyJVKCQWUCYBVXCK-UHFFFAOYSA-N
XLogP8.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.78
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
CID 87448184
N-heptyl-N-pentylaniline
CID 154378615
N,N-di(nonyl)aniline
CID 22637953
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
2-(dioctadecylamino)phenol
CID 67178725
2-methoxy-N,N-di(pentadecyl)aniline
CID 139723453
N,N-dihexyl-2-methoxyaniline
CID 59373144

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline?
The IUPAC name of N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline (CID 69403174) is N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline.
What is the SMILES notation for N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline?
The canonical SMILES for N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline is CCCCCCN(CCCCCC)c1cc(C#C[Si](C)(C)C)ccc1C#Cc1ccccc1.
What is the InChIKey of N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline?
The InChIKey is JVKCQWUCYBVXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NSi/c1-6-8-10-15-24-32(25-16-11-9-7-2)31-27-29(23-26-33(3,4)5)20-22-30(31)21-19-28-17-13-12-14-18-28/h12-14,17-18,20,22,27H,6-11,15-16,24-25H2,1-5H3.
What are the key properties of N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline?
N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline has a molecular weight of 457.78 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-2-(2-phenylethynyl)-5-(2-trimethylsilylethynyl)aniline is sourced from PubChem (CID 69403174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).