3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one

C22H16O — CID 102418880

IUPAC3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one
SMILESC#CCC(C#C)CC(=O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H16O/c1-3-9-16(4-2)14-22(23)21-15-17-10-5-6-11-18(17)19-12-7-8-13-20(19)21/h1-2,5-8,10-13,15-16H,9,14H2
InChIKeyROESQJZTOYVNLU-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.84
Rot. Bonds4

About 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one

3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one (PubChem CID 102418880) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one.

Molecular Properties

Compound Name3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one
PubChem CID102418880
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one
SMILESC#CCC(C#C)CC(=O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H16O/c1-3-9-16(4-2)14-22(23)21-15-17-10-5-6-11-18(17)19-12-7-8-13-20(19)21/h1-2,5-8,10-13,15-16H,9,14H2
InChIKeyROESQJZTOYVNLU-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

7-oxo-7-phenanthren-9-ylheptanoic acid
CID 24726938
2,2-dichloro-1-phenanthren-9-ylethanone
CID 146007827
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
but-3-yn-2-yl naphthalene-1-carboxylate
CID 20569047
2-chrysen-6-yl-2-oxoacetic acid
CID 122213993
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
CID 141397623
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
3-hydroxy-1,3-dinaphthalen-1-ylpropan-1-one
CID 54562084
1-(3-hydroxynaphthalen-2-yl)-3-methylbutan-1-one
CID 58544370
3-ethyl-1-naphthalen-1-ylpentan-1-one
CID 82920782

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one?
The IUPAC name of 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one (CID 102418880) is 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one.
What is the SMILES notation for 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one?
The canonical SMILES for 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one is C#CCC(C#C)CC(=O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one?
The InChIKey is ROESQJZTOYVNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O/c1-3-9-16(4-2)14-22(23)21-15-17-10-5-6-11-18(17)19-12-7-8-13-20(19)21/h1-2,5-8,10-13,15-16H,9,14H2.
What are the key properties of 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one?
3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one has a molecular weight of 296.37 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-phenanthren-9-ylhex-5-yn-1-one is sourced from PubChem (CID 102418880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).