2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline

C21H12N4 — CID 166691371

IUPAC2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESC#Cc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1
InChIInChI=1S/C21H12N4/c1-2-13-7-3-4-8-14(13)21-24-19-15-9-5-11-22-17(15)18-16(20(19)25-21)10-6-12-23-18/h1,3-12H,(H,24,25)
InChIKeyWTDGUSFCQZMXBG-UHFFFAOYSA-N
MW320.36 g/mol
LogP4.31
Rot. Bonds1

About 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline

2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 166691371) has the molecular formula C21H12N4 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID166691371
Molecular FormulaC21H12N4
Molecular Weight320.36 g/mol
Exact Mass320.11
IUPAC Name2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESC#Cc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1
InChIInChI=1S/C21H12N4/c1-2-13-7-3-4-8-14(13)21-24-19-15-9-5-11-22-17(15)18-16(20(19)25-21)10-6-12-23-18/h1,3-12H,(H,24,25)
InChIKeyWTDGUSFCQZMXBG-UHFFFAOYSA-N
XLogP4.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-N,N-dimethylaniline
CID 175822709
5-ethynyl-1,10-phenanthroline
CID 10703368
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile
CID 46865047
2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methoxyphenol
CID 135589912
2-(3,5-difluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 102048569
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
CID 46865048
2-(1H-indol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 141245187
bis(europium(3+));bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);hexaacetate
CID 139203985
2-(5,7-dibromo-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 135440181
2-cyclopenta-1,3-dien-1-yl-1H-imidazo[4,5-f][1,10]phenanthroline
CID 101473917
2-(3-chlorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 15376894
3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-6-methyl-1H-quinolin-2-one
CID 86297686

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (CID 166691371) is 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline is C#Cc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.
What is the InChIKey of 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is WTDGUSFCQZMXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4/c1-2-13-7-3-4-8-14(13)21-24-19-15-9-5-11-22-17(15)18-16(20(19)25-21)10-6-12-23-18/h1,3-12H,(H,24,25).
What are the key properties of 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline?
2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 320.36 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 166691371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).