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

C22H22 — CID 173106249

IUPAC3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene
SMILESCC1=C2C(C)C=C1C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H22/c1-14-5-9-18(10-6-14)22(19-11-7-15(2)8-12-19)20-13-16(3)21(22)17(20)4/h5-13,16H,1-4H3
InChIKeyXJAFWIYHPFGCBX-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.50
Rot. Bonds2

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

3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene (PubChem CID 173106249) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene.

Molecular Properties

Compound Name3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene
PubChem CID173106249
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene
SMILESCC1=C2C(C)C=C1C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C22H22/c1-14-5-9-18(10-6-14)22(19-11-7-15(2)8-12-19)20-13-16(3)21(22)17(20)4/h5-13,16H,1-4H3
InChIKeyXJAFWIYHPFGCBX-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.50
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
1-methyl-4-[2-methylidene-1-(4-methylphenyl)-3-propan-2-ylidenecyclopropyl]benzene
CID 102591039
1-methyl-4-[4-methyl-1-(4-methylphenyl)cyclohexyl]benzene
CID 54434064
1-methyl-4-(1-methylcycloprop-2-en-1-yl)benzene
CID 121221553
cobalt;bis(1,4-xylene)
CID 67859603
methane;pentakis(1,4-xylene)
CID 160760083
platinum;1,4-xylene
CID 173034643
(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
CID 10639592
1-(4-methylphenyl)bicyclo[2.2.2]octane
CID 58390113
(7S,18S,24R,35R)-7,14,18,24,35,43-hexakis(4-methylphenyl)(C70-D5h(6))[5,6]fullerene
CID 139249889
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
2,2-bis(4-methylphenyl)oxirane
CID 12692604

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene?
The IUPAC name of 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene (CID 173106249) is 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene.
What is the SMILES notation for 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene?
The canonical SMILES for 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene is CC1=C2C(C)C=C1C2(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene?
The InChIKey is XJAFWIYHPFGCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-14-5-9-18(10-6-14)22(19-11-7-15(2)8-12-19)20-13-16(3)21(22)17(20)4/h5-13,16H,1-4H3.
What are the key properties of 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene?
3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene has a molecular weight of 286.42 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6,6-bis(4-methylphenyl)bicyclo[2.1.1]hexa-1,4-diene is sourced from PubChem (CID 173106249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).