2-ethynyl-N,N-bis(2-ethynylphenyl)aniline

C24H15N — CID 87190952

IUPAC2-ethynyl-N,N-bis(2-ethynylphenyl)aniline
SMILESC#Cc1ccccc1N(c1ccccc1C#C)c1ccccc1C#C
InChIInChI=1S/C24H15N/c1-4-19-13-7-10-16-22(19)25(23-17-11-8-14-20(23)5-2)24-18-12-9-15-21(24)6-3/h1-3,7-18H
InChIKeyHEGANTPQWHWIFI-UHFFFAOYSA-N
MW317.39 g/mol
LogP5.10
Rot. Bonds3

About 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline

2-ethynyl-N,N-bis(2-ethynylphenyl)aniline (PubChem CID 87190952) has the molecular formula C24H15N and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline.

Molecular Properties

Compound Name2-ethynyl-N,N-bis(2-ethynylphenyl)aniline
PubChem CID87190952
Molecular FormulaC24H15N
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name2-ethynyl-N,N-bis(2-ethynylphenyl)aniline
SMILESC#Cc1ccccc1N(c1ccccc1C#C)c1ccccc1C#C
InChIInChI=1S/C24H15N/c1-4-19-13-7-10-16-22(19)25(23-17-11-8-14-20(23)5-2)24-18-12-9-15-21(24)6-3/h1-3,7-18H
InChIKeyHEGANTPQWHWIFI-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline?
The IUPAC name of 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline (CID 87190952) is 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline.
What is the SMILES notation for 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline?
The canonical SMILES for 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline is C#Cc1ccccc1N(c1ccccc1C#C)c1ccccc1C#C.
What is the InChIKey of 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline?
The InChIKey is HEGANTPQWHWIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N/c1-4-19-13-7-10-16-22(19)25(23-17-11-8-14-20(23)5-2)24-18-12-9-15-21(24)6-3/h1-3,7-18H.
What are the key properties of 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline?
2-ethynyl-N,N-bis(2-ethynylphenyl)aniline has a molecular weight of 317.39 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N,N-bis(2-ethynylphenyl)aniline is sourced from PubChem (CID 87190952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).