5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one

C26H22O — CID 67993942

IUPAC5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESO=C1CCC2(CC3=CCC2C3)c2cc3c(-c4ccccc4)cccc3cc21
InChIInChI=1S/C26H22O/c27-25-11-12-26(16-17-9-10-20(26)13-17)24-15-22-19(14-23(24)25)7-4-8-21(22)18-5-2-1-3-6-18/h1-9,14-15,20H,10-13,16H2
InChIKeyZYSNXKADNIJAHX-UHFFFAOYSA-N
MW350.46 g/mol
LogP6.46
Rot. Bonds1

About 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one

5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (PubChem CID 67993942) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.

Molecular Properties

Compound Name5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
PubChem CID67993942
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Name5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESO=C1CCC2(CC3=CCC2C3)c2cc3c(-c4ccccc4)cccc3cc21
InChIInChI=1S/C26H22O/c27-25-11-12-26(16-17-9-10-20(26)13-17)24-15-22-19(14-23(24)25)7-4-8-21(22)18-5-2-1-3-6-18/h1-9,14-15,20H,10-13,16H2
InChIKeyZYSNXKADNIJAHX-UHFFFAOYSA-N
XLogP6.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67142770
8-phenylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67994014
6-aminospiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993964
7-propan-2-ylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143896
5-phenyl-3,4-dihydro-2H-anthracen-1-one
CID 174638646
hydron;1-phenylanthracene
CID 174351162
spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-2-amine
CID 67994387
5-phenylnaphthalene-2,3-diamine
CID 70378591
5-phenylnaphthalene-2,3-diol
CID 21407140
6-cyclohexylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380570
5-chlorospiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 67993898
1-(2-phenylphenyl)anthracene
CID 21435778

Frequently Asked Questions

What is the IUPAC name of 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The IUPAC name of 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (CID 67993942) is 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.
What is the SMILES notation for 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The canonical SMILES for 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is O=C1CCC2(CC3=CCC2C3)c2cc3c(-c4ccccc4)cccc3cc21.
What is the InChIKey of 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The InChIKey is ZYSNXKADNIJAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O/c27-25-11-12-26(16-17-9-10-20(26)13-17)24-15-22-19(14-23(24)25)7-4-8-21(22)18-5-2-1-3-6-18/h1-9,14-15,20H,10-13,16H2.
What are the key properties of 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one has a molecular weight of 350.46 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is sourced from PubChem (CID 67993942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).