3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C21H17+ — CID 58225125

IUPAC3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESc1ccc([C+](c2ccccc2)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C21H17/c1-3-7-17(8-4-1)21(18-9-5-2-6-10-18)20-14-12-16-11-13-19(16)15-20/h1-10,12,14-15H,11,13H2/q+1
InChIKeyYQKXUCRDRFYTKB-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.80
Rot. Bonds3

About 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 58225125) has the molecular formula C21H17+ and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID58225125
Molecular FormulaC21H17+
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESc1ccc([C+](c2ccccc2)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C21H17/c1-3-7-17(8-4-1)21(18-9-5-2-6-10-18)20-14-12-16-11-13-19(16)15-20/h1-10,12,14-15H,11,13H2/q+1
InChIKeyYQKXUCRDRFYTKB-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 58225125) is 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is c1ccc([C+](c2ccccc2)c2ccc3c(c2)CC3)cc1.
What is the InChIKey of 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is YQKXUCRDRFYTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17/c1-3-7-17(8-4-1)21(18-9-5-2-6-10-18)20-14-12-16-11-13-19(16)15-20/h1-10,12,14-15H,11,13H2/q+1.
What are the key properties of 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 269.37 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diphenylmethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 58225125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).