3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene

C21H20 — CID 85345194

IUPAC3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene
SMILESc1ccc(C2=C(c3ccccc3)C3C4CCC(C4)C23)cc1
InChIInChI=1S/C21H20/c1-3-7-14(8-4-1)18-19(15-9-5-2-6-10-15)21-17-12-11-16(13-17)20(18)21/h1-10,16-17,20-21H,11-13H2
InChIKeyWMVCWFFMVBFAIV-UHFFFAOYSA-N
MW272.39 g/mol
LogP5.27
Rot. Bonds2

About 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene

3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene (PubChem CID 85345194) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene.

Molecular Properties

Compound Name3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene
PubChem CID85345194
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene
SMILESc1ccc(C2=C(c3ccccc3)C3C4CCC(C4)C23)cc1
InChIInChI=1S/C21H20/c1-3-7-14(8-4-1)18-19(15-9-5-2-6-10-15)21-17-12-11-16(13-17)20(18)21/h1-10,16-17,20-21H,11-13H2
InChIKeyWMVCWFFMVBFAIV-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72800982
(1R,2S,5R,6S)-3-(methoxymethyl)-4-phenyltricyclo[4.2.1.02,5]non-3-ene
CID 102176616
2,3-diphenylbicyclo[2.2.1]hept-2-ene
CID 14908753
(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 102307973
(1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 13405457
(1R,2R,3R,4S)-3-phenylbicyclo[2.2.1]heptan-2-ol
CID 131123237
(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 53377355
potassium trifluoro-(3-phenyl-2-bicyclo[2.2.1]heptanyl)boranuide
CID 121225738
[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]heptanyl]methanamine
CID 10633650
2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane
CID 90691386
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
methyl N-[(1S,2R,5S,6R)-4-(3-fluorophenyl)-3-tricyclo[4.2.1.02,5]non-3-enyl]-N-phenylcarbamate
CID 11382916

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene?
The IUPAC name of 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene (CID 85345194) is 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene.
What is the SMILES notation for 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene?
The canonical SMILES for 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene is c1ccc(C2=C(c3ccccc3)C3C4CCC(C4)C23)cc1.
What is the InChIKey of 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene?
The InChIKey is WMVCWFFMVBFAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20/c1-3-7-14(8-4-1)18-19(15-9-5-2-6-10-15)21-17-12-11-16(13-17)20(18)21/h1-10,16-17,20-21H,11-13H2.
What are the key properties of 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene?
3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene has a molecular weight of 272.39 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene is sourced from PubChem (CID 85345194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).