N-(2-anthracen-2-ylethynyl)aniline

C22H15N — CID 87529034

IUPACN-(2-anthracen-2-ylethynyl)aniline
SMILESC(#Cc1ccc2cc3ccccc3cc2c1)Nc1ccccc1
InChIInChI=1S/C22H15N/c1-2-8-22(9-3-1)23-13-12-17-10-11-20-15-18-6-4-5-7-19(18)16-21(20)14-17/h1-11,14-16,23H
InChIKeyKCXNWSOLPNJQNP-UHFFFAOYSA-N
MW293.37 g/mol
LogP5.41
Rot. Bonds1

About N-(2-anthracen-2-ylethynyl)aniline

N-(2-anthracen-2-ylethynyl)aniline (PubChem CID 87529034) has the molecular formula C22H15N and a molecular weight of 293.37 g/mol. Its IUPAC name is N-(2-anthracen-2-ylethynyl)aniline.

Molecular Properties

Compound NameN-(2-anthracen-2-ylethynyl)aniline
PubChem CID87529034
Molecular FormulaC22H15N
Molecular Weight293.37 g/mol
Exact Mass293.12
IUPAC NameN-(2-anthracen-2-ylethynyl)aniline
SMILESC(#Cc1ccc2cc3ccccc3cc2c1)Nc1ccccc1
InChIInChI=1S/C22H15N/c1-2-8-22(9-3-1)23-13-12-17-10-11-20-15-18-6-4-5-7-19(18)16-21(20)14-17/h1-11,14-16,23H
InChIKeyKCXNWSOLPNJQNP-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.37
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylethynyl)anthracene
CID 143875510
CID 91802378
CID 91802378
anthracene;silane
CID 131739126
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
9,10-bis(2-naphthalen-2-ylethynyl)anthracene
CID 101489340
2,6-bis(prop-1-ynyl)anthracene;9,10-bis(prop-1-ynyl)anthracene
CID 161193415
N-pentacen-2-ylpentacen-2-amine
CID 91227915
N-[2-(2-methylphenyl)ethynyl]aniline
CID 175018641
trimethyl(2-naphthalen-2-ylethynyl)silane
CID 12579656
2-(2-naphthalen-2-ylethynyl)-6-[(E)-2-[6-(2-naphthalen-2-ylethynyl)naphthalen-2-yl]ethenyl]naphthalene
CID 59413225
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732

Frequently Asked Questions

What is the IUPAC name of N-(2-anthracen-2-ylethynyl)aniline?
The IUPAC name of N-(2-anthracen-2-ylethynyl)aniline (CID 87529034) is N-(2-anthracen-2-ylethynyl)aniline.
What is the SMILES notation for N-(2-anthracen-2-ylethynyl)aniline?
The canonical SMILES for N-(2-anthracen-2-ylethynyl)aniline is C(#Cc1ccc2cc3ccccc3cc2c1)Nc1ccccc1.
What is the InChIKey of N-(2-anthracen-2-ylethynyl)aniline?
The InChIKey is KCXNWSOLPNJQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N/c1-2-8-22(9-3-1)23-13-12-17-10-11-20-15-18-6-4-5-7-19(18)16-21(20)14-17/h1-11,14-16,23H.
What are the key properties of N-(2-anthracen-2-ylethynyl)aniline?
N-(2-anthracen-2-ylethynyl)aniline has a molecular weight of 293.37 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anthracen-2-ylethynyl)aniline is sourced from PubChem (CID 87529034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).