2,6-bis(but-1-ynyl)anthracene

C22H18 — CID 58131971

IUPAC2,6-bis(but-1-ynyl)anthracene
SMILESCCC#Cc1ccc2cc3cc(C#CCC)ccc3cc2c1
InChIInChI=1S/C22H18/c1-3-5-7-17-9-11-19-16-22-14-18(8-6-4-2)10-12-20(22)15-21(19)13-17/h9-16H,3-4H2,1-2H3
InChIKeyYNERPSNNVADKFL-UHFFFAOYSA-N
MW282.39 g/mol
LogP5.52
Rot. Bonds

About 2,6-bis(but-1-ynyl)anthracene

2,6-bis(but-1-ynyl)anthracene (PubChem CID 58131971) has the molecular formula C22H18 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2,6-bis(but-1-ynyl)anthracene.

Molecular Properties

Compound Name2,6-bis(but-1-ynyl)anthracene
PubChem CID58131971
Molecular FormulaC22H18
Molecular Weight282.39 g/mol
Exact Mass282.14
IUPAC Name2,6-bis(but-1-ynyl)anthracene
SMILESCCC#Cc1ccc2cc3cc(C#CCC)ccc3cc2c1
InChIInChI=1S/C22H18/c1-3-5-7-17-9-11-19-16-22-14-18(8-6-4-2)10-12-20(22)15-21(19)13-17/h9-16H,3-4H2,1-2H3
InChIKeyYNERPSNNVADKFL-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.39
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,6-bis(but-1-ynyl)anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-but-1-ynyl-1H-indole
CID 174890563
6-but-1-ynyl-1H-indazole
CID 58499151
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
CID 91802378
CID 91802378
6-pent-1-ynylnaphthalen-2-ol
CID 123520256
2-hex-1-ynylnaphthalene
CID 15311977
3-(4-but-1-ynylphenyl)prop-2-ynylphosphane
CID 70372092
2-(2-phenylethynyl)anthracene
CID 143875510
2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
CID 58131913
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
1-but-1-ynyl-4-(2-methoxyethoxy)benzene
CID 118700048

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(but-1-ynyl)anthracene?
The IUPAC name of 2,6-bis(but-1-ynyl)anthracene (CID 58131971) is 2,6-bis(but-1-ynyl)anthracene.
What is the SMILES notation for 2,6-bis(but-1-ynyl)anthracene?
The canonical SMILES for 2,6-bis(but-1-ynyl)anthracene is CCC#Cc1ccc2cc3cc(C#CCC)ccc3cc2c1.
What is the InChIKey of 2,6-bis(but-1-ynyl)anthracene?
The InChIKey is YNERPSNNVADKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18/c1-3-5-7-17-9-11-19-16-22-14-18(8-6-4-2)10-12-20(22)15-21(19)13-17/h9-16H,3-4H2,1-2H3.
What are the key properties of 2,6-bis(but-1-ynyl)anthracene?
2,6-bis(but-1-ynyl)anthracene has a molecular weight of 282.39 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(but-1-ynyl)anthracene is sourced from PubChem (CID 58131971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).