3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline

C26H24N2 — CID 177419509

IUPAC3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C#Cc2ccccc2C#Cc2cccc(N(C)C)c2)c1
InChIInChI=1S/C26H24N2/c1-27(2)25-13-7-9-21(19-25)15-17-23-11-5-6-12-24(23)18-16-22-10-8-14-26(20-22)28(3)4/h5-14,19-20H,1-4H3
InChIKeyJOAMXXXHMDMNAK-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.62
Rot. Bonds2

About 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline

3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline (PubChem CID 177419509) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
PubChem CID177419509
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(C#Cc2ccccc2C#Cc2cccc(N(C)C)c2)c1
InChIInChI=1S/C26H24N2/c1-27(2)25-13-7-9-21(19-25)15-17-23-11-5-6-12-24(23)18-16-22-10-8-14-26(20-22)28(3)4/h5-14,19-20H,1-4H3
InChIKeyJOAMXXXHMDMNAK-UHFFFAOYSA-N
XLogP4.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline (CID 177419509) is 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline is CN(C)c1cccc(C#Cc2ccccc2C#Cc2cccc(N(C)C)c2)c1.
What is the InChIKey of 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline?
The InChIKey is JOAMXXXHMDMNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2/c1-27(2)25-13-7-9-21(19-25)15-17-23-11-5-6-12-24(23)18-16-22-10-8-14-26(20-22)28(3)4/h5-14,19-20H,1-4H3.
What are the key properties of 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline?
3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline has a molecular weight of 364.49 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 177419509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).