5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene

C31H40 — CID 173090765

IUPAC5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene
SMILESCC1C=C2C(C(C)(C)C)=C1C2(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H40/c1-20-19-25-27(30(8,9)10)26(20)31(25,23-15-11-21(12-16-23)28(2,3)4)24-17-13-22(14-18-24)29(5,6)7/h11-20H,1-10H3
InChIKeySPPKWINRWVNJMX-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.50
Rot. Bonds2

About 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene

5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene (PubChem CID 173090765) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene.

Molecular Properties

Compound Name5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene
PubChem CID173090765
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene
SMILESCC1C=C2C(C(C)(C)C)=C1C2(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H40/c1-20-19-25-27(30(8,9)10)26(20)31(25,23-15-11-21(12-16-23)28(2,3)4)24-17-13-22(14-18-24)29(5,6)7/h11-20H,1-10H3
InChIKeySPPKWINRWVNJMX-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-tert-butyl-3-ethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene
CID 173106035
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CID 64735152
1-(4-tert-butylphenyl)-2-methylcyclobutan-1-amine
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1-(4-tert-butylphenyl)-3-methylcyclopentan-1-amine
CID 64513866
1-(4-tert-butylphenyl)-4-N-methylcyclohexane-1,4-diamine
CID 175562292
1-(4-tert-butylphenyl)-4-methylcyclohexan-1-ol
CID 63408801
3-(4-tert-butylphenyl)-2,3-dimethylpyrrolidine
CID 55062999
1-tert-butyl-4-[1-(4-tert-butylphenyl)-3,3,5-trimethylcyclohexyl]benzene
CID 140618544
1-(4-tert-butylphenyl)-4-propan-2-ylcyclohexan-1-amine
CID 63411290
3-(4-tert-butylphenyl)-2-methyloxolan-3-ol
CID 82717330
1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
CID 170924975
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene?
The IUPAC name of 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene (CID 173090765) is 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene.
What is the SMILES notation for 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene?
The canonical SMILES for 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene is CC1C=C2C(C(C)(C)C)=C1C2(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene?
The InChIKey is SPPKWINRWVNJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40/c1-20-19-25-27(30(8,9)10)26(20)31(25,23-15-11-21(12-16-23)28(2,3)4)24-17-13-22(14-18-24)29(5,6)7/h11-20H,1-10H3.
What are the key properties of 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene?
5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene has a molecular weight of 412.66 g/mol, XLogP of 8.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6,6-bis(4-tert-butylphenyl)-3-methylbicyclo[2.1.1]hexa-1,4-diene is sourced from PubChem (CID 173090765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).