5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline

C27H20ClN — CID 56651169

IUPAC5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline
SMILESCCCC#Cc1ccccc1C#Cc1ccccc1C#Cc1ccc(Cl)cc1N
InChIInChI=1S/C27H20ClN/c1-2-3-4-9-21-10-5-6-11-22(21)14-15-23-12-7-8-13-24(23)16-17-25-18-19-26(28)20-27(25)29/h5-8,10-13,18-20H,2-3,29H2,1H3
InChIKeyPERJJGLHBSDAHG-UHFFFAOYSA-N
MW393.92 g/mol
LogP5.87
Rot. Bonds1

About 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline

5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline (PubChem CID 56651169) has the molecular formula C27H20ClN and a molecular weight of 393.92 g/mol. Its IUPAC name is 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline
PubChem CID56651169
Molecular FormulaC27H20ClN
Molecular Weight393.92 g/mol
Exact Mass393.13
IUPAC Name5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline
SMILESCCCC#Cc1ccccc1C#Cc1ccccc1C#Cc1ccc(Cl)cc1N
InChIInChI=1S/C27H20ClN/c1-2-3-4-9-21-10-5-6-11-22(21)14-15-23-12-7-8-13-24(23)16-17-25-18-19-26(28)20-27(25)29/h5-8,10-13,18-20H,2-3,29H2,1H3
InChIKeyPERJJGLHBSDAHG-UHFFFAOYSA-N
XLogP5.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]thiophen-3-yl]ethynyl]aniline
CID 56650488
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
CID 11113270
4-methyl-2-pent-1-ynylaniline
CID 123287058
2-[7-(2-aminophenyl)hepta-1,6-diynyl]aniline
CID 10802293
2-pent-1-ynylbenzoic acid
CID 10419975
1,2-bis(oct-1-ynyl)benzene
CID 11087701
N-[(2-pent-1-ynylphenyl)methyl]aniline
CID 101378600
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
2-but-1-ynyl-5-methylaniline
CID 145401242
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
3-amino-4-(4-chlorobut-1-ynyl)phenol
CID 170467549

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline?
The IUPAC name of 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline (CID 56651169) is 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline.
What is the SMILES notation for 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline?
The canonical SMILES for 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline is CCCC#Cc1ccccc1C#Cc1ccccc1C#Cc1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline?
The InChIKey is PERJJGLHBSDAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN/c1-2-3-4-9-21-10-5-6-11-22(21)14-15-23-12-7-8-13-24(23)16-17-25-18-19-26(28)20-27(25)29/h5-8,10-13,18-20H,2-3,29H2,1H3.
What are the key properties of 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline?
5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline has a molecular weight of 393.92 g/mol, XLogP of 5.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[2-[2-(2-pent-1-ynylphenyl)ethynyl]phenyl]ethynyl]aniline is sourced from PubChem (CID 56651169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).