1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene

C17H22 — CID 142867812

IUPAC1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene
SMILESCC1C=CC(c2ccccc2)=C(C(C)(C)C)C1
InChIInChI=1S/C17H22/c1-13-10-11-15(14-8-6-5-7-9-14)16(12-13)17(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyHJXCWPVGYHYPDP-UHFFFAOYSA-N
MW226.36 g/mol
LogP5.08
Rot. Bonds1

About 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene

1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene (PubChem CID 142867812) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene
PubChem CID142867812
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene
SMILESCC1C=CC(c2ccccc2)=C(C(C)(C)C)C1
InChIInChI=1S/C17H22/c1-13-10-11-15(14-8-6-5-7-9-14)16(12-13)17(2,3)4/h5-11,13H,12H2,1-4H3
InChIKeyHJXCWPVGYHYPDP-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.36
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyl-5-methyl-2-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

Related Compounds

(2-tert-butylcyclopenta-1,4-dien-1-yl)benzene
CID 102207082
3-methyl-6-phenyl-2,3-dihydropyridine
CID 142097039
5-methyl-2-phenylcyclohepta-1,3-diene
CID 143994099
2,4-bis(4-phenylphenyl)-6-(3,5,5-trimethyl-3,4-dihydrobenzo[b][1]benzosilol-6-yl)-1,3,5-triazine
CID 163724706
benzene;1,1'-biphenyl;ethane
CID 158550617
2-methyl-1,2-dihydrotriphenylene
CID 145204096
5-methyl-1,3-diphenylcyclohexa-1,3-diene
CID 154531936
1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-2-methylbenzene
CID 143793879
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,1'-biphenyl;ethane;hydrobromide
CID 90342014
benzene;1,1'-biphenyl;ethane;methane
CID 161215689
(4-tert-butylcyclopenta-1,3-dien-1-yl)benzene
CID 59251609

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene (CID 142867812) is 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene is CC1C=CC(c2ccccc2)=C(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene?
The InChIKey is HJXCWPVGYHYPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-13-10-11-15(14-8-6-5-7-9-14)16(12-13)17(2,3)4/h5-11,13H,12H2,1-4H3.
What are the key properties of 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene?
1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene has a molecular weight of 226.36 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 142867812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).