5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene

C26H30 — CID 173106035

IUPAC5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene
SMILESCCC1C=C2C(C(C)(C)C)=C1C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H30/c1-7-19-16-22-24(25(4,5)6)23(19)26(22,20-12-8-17(2)9-13-20)21-14-10-18(3)11-15-21/h8-16,19H,7H2,1-6H3
InChIKeyVNKUYAARSBYESF-UHFFFAOYSA-N
MW342.53 g/mol
LogP6.91
Rot. Bonds3

About 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene

5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene (PubChem CID 173106035) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene.

Molecular Properties

Compound Name5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene
PubChem CID173106035
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Name5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene
SMILESCCC1C=C2C(C(C)(C)C)=C1C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H30/c1-7-19-16-22-24(25(4,5)6)23(19)26(22,20-12-8-17(2)9-13-20)21-14-10-18(3)11-15-21/h8-16,19H,7H2,1-6H3
InChIKeyVNKUYAARSBYESF-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene
CID 173106249
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
2,7-dibutyl-1-[5-tert-butyl-3-methyl-6,6-bis(4-methylphenyl)-2-bicyclo[2.1.1]hexa-1,4-dienyl]-9H-fluorene
CID 173094667
1-tert-butyl-4-methylbenzene
CID 163486601
3,3-dimethylpentane;ethane;1,4-xylene
CID 142196202
N-(2,2-dimethylpropyl)-4-methylaniline
CID 20674504
methane;propane;1,4-xylene
CID 143560264
methane;propane;1,4-xylene
CID 160778309
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
ethane;3-ethyl-3-methylpentane;methane;1,4-xylene
CID 158034603
molecular hydrogen;propane;1,4-xylene
CID 170763925

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene?
The IUPAC name of 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene (CID 173106035) is 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene.
What is the SMILES notation for 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene?
The canonical SMILES for 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene is CCC1C=C2C(C(C)(C)C)=C1C2(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene?
The InChIKey is VNKUYAARSBYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30/c1-7-19-16-22-24(25(4,5)6)23(19)26(22,20-12-8-17(2)9-13-20)21-14-10-18(3)11-15-21/h8-16,19H,7H2,1-6H3.
What are the key properties of 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene?
5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene has a molecular weight of 342.53 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene is sourced from PubChem (CID 173106035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).