2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene

C21H22 — CID 19420156

IUPAC2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene
SMILESCCC1(c2ccccc2)C=CC(Cc2ccccc2)=CC1
InChIInChI=1S/C21H22/c1-2-21(20-11-7-4-8-12-20)15-13-19(14-16-21)17-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3
InChIKeyWCNFLGFWXAYGNA-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.46
Rot. Bonds4

About 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene

2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene (PubChem CID 19420156) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene
PubChem CID19420156
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene
SMILESCCC1(c2ccccc2)C=CC(Cc2ccccc2)=CC1
InChIInChI=1S/C21H22/c1-2-21(20-11-7-4-8-12-20)15-13-19(14-16-21)17-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3
InChIKeyWCNFLGFWXAYGNA-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene?
The IUPAC name of 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene (CID 19420156) is 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene?
The canonical SMILES for 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene is CCC1(c2ccccc2)C=CC(Cc2ccccc2)=CC1.
What is the InChIKey of 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene?
The InChIKey is WCNFLGFWXAYGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-2-21(20-11-7-4-8-12-20)15-13-19(14-16-21)17-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3.
What are the key properties of 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene?
2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene has a molecular weight of 274.41 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-ethyl-5-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 19420156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).