1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene

C21H28 — CID 152681707

IUPAC1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene
SMILESC=C1C(C(C)(C)C)=CC(c2ccccc2)C=C1C(C)(C)C
InChIInChI=1S/C21H28/c1-15-18(20(2,3)4)13-17(14-19(15)21(5,6)7)16-11-9-8-10-12-16/h8-14,17H,1H2,2-7H3
InChIKeyZNRLSVFUZWIBME-UHFFFAOYSA-N
MW280.45 g/mol
LogP6.28
Rot. Bonds1

About 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene

1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene (PubChem CID 152681707) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene
PubChem CID152681707
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene
SMILESC=C1C(C(C)(C)C)=CC(c2ccccc2)C=C1C(C)(C)C
InChIInChI=1S/C21H28/c1-15-18(20(2,3)4)13-17(14-19(15)21(5,6)7)16-11-9-8-10-12-16/h8-14,17H,1H2,2-7H3
InChIKeyZNRLSVFUZWIBME-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-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 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene?
The IUPAC name of 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene (CID 152681707) is 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene?
The canonical SMILES for 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene is C=C1C(C(C)(C)C)=CC(c2ccccc2)C=C1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene?
The InChIKey is ZNRLSVFUZWIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-15-18(20(2,3)4)13-17(14-19(15)21(5,6)7)16-11-9-8-10-12-16/h8-14,17H,1H2,2-7H3.
What are the key properties of 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene?
1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene has a molecular weight of 280.45 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-6-methylidene-3-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 152681707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).