2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline

C21H14N2 — CID 118423556

IUPAC2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
SMILESCc1ccc(C#Cc2ccc3ccc4cccnc4c3n2)cc1
InChIInChI=1S/C21H14N2/c1-15-4-6-16(7-5-15)8-12-19-13-11-18-10-9-17-3-2-14-22-20(17)21(18)23-19/h2-7,9-11,13-14H,1H3
InChIKeyVQTFPLGPQBJQAI-UHFFFAOYSA-N
MW294.36 g/mol
LogP4.49
Rot. Bonds

About 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline

2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline (PubChem CID 118423556) has the molecular formula C21H14N2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
PubChem CID118423556
Molecular FormulaC21H14N2
Molecular Weight294.36 g/mol
Exact Mass294.12
IUPAC Name2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
SMILESCc1ccc(C#Cc2ccc3ccc4cccnc4c3n2)cc1
InChIInChI=1S/C21H14N2/c1-15-4-6-16(7-5-15)8-12-19-13-11-18-10-9-17-3-2-14-22-20(17)21(18)23-19/h2-7,9-11,13-14H,1H3
InChIKeyVQTFPLGPQBJQAI-UHFFFAOYSA-N
XLogP4.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline 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

2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline
CID 129174125
6-[2-(4-methylphenyl)ethynyl]quinoline
CID 58362500
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[(2-methoxy-2-oxoethyl)-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetate
CID 118423558
europium;1,10-phenanthroline
CID 20606755
CID 58385596
CID 58385596
1,10-phenanthroline;samarium
CID 174616745
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
bis(1,10-phenanthroline);ruthenium
CID 15001085
3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
CID 100942044
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[4-[2-(1,10-phenanthrolin-2-yl)ethynyl]anilino]ethyl]amino]ethyl]amino]acetic acid;methane
CID 161301211

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline?
The IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline (CID 118423556) is 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline?
The canonical SMILES for 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline is Cc1ccc(C#Cc2ccc3ccc4cccnc4c3n2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline?
The InChIKey is VQTFPLGPQBJQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2/c1-15-4-6-16(7-5-15)8-12-19-13-11-18-10-9-17-3-2-14-22-20(17)21(18)23-19/h2-7,9-11,13-14H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline?
2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline has a molecular weight of 294.36 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline is sourced from PubChem (CID 118423556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).