5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene

C22H22 — CID 72622418

IUPAC5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene
SMILESC(=CC1C2CCCC2=CC1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22/c1-3-8-17(9-4-1)14-15-21-20-13-7-12-19(20)16-22(21)18-10-5-2-6-11-18/h1-6,8-11,14-16,20-22H,7,12-13H2
InChIKeyILPXBJFEXNSNAF-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.84
Rot. Bonds3

About 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene

5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene (PubChem CID 72622418) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene.

Molecular Properties

Compound Name5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene
PubChem CID72622418
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene
SMILESC(=CC1C2CCCC2=CC1c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22/c1-3-8-17(9-4-1)14-15-21-20-13-7-12-19(20)16-22(21)18-10-5-2-6-11-18/h1-6,8-11,14-16,20-22H,7,12-13H2
InChIKeyILPXBJFEXNSNAF-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene?
The IUPAC name of 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene (CID 72622418) is 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene.
What is the SMILES notation for 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene?
The canonical SMILES for 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene is C(=CC1C2CCCC2=CC1c1ccccc1)c1ccccc1.
What is the InChIKey of 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene?
The InChIKey is ILPXBJFEXNSNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-3-8-17(9-4-1)14-15-21-20-13-7-12-19(20)16-22(21)18-10-5-2-6-11-18/h1-6,8-11,14-16,20-22H,7,12-13H2.
What are the key properties of 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene?
5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene has a molecular weight of 286.42 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-(2-phenylethenyl)-1,2,3,3a,4,5-hexahydropentalene is sourced from PubChem (CID 72622418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).