2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene

C21H20 — CID 72751281

IUPAC2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene
SMILESC1=C(Cc2ccccc2)C2C=C(Cc3ccccc3)C1C2
InChIInChI=1S/C21H20/c1-3-7-16(8-4-1)11-18-13-21-15-20(18)14-19(21)12-17-9-5-2-6-10-17/h1-10,13-14,20-21H,11-12,15H2
InChIKeyNMAAYCBIZZGVPA-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.97
Rot. Bonds4

About 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene

2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 72751281) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID72751281
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene
SMILESC1=C(Cc2ccccc2)C2C=C(Cc3ccccc3)C1C2
InChIInChI=1S/C21H20/c1-3-7-16(8-4-1)11-18-13-21-15-20(18)14-19(21)12-17-9-5-2-6-10-17/h1-10,13-14,20-21H,11-12,15H2
InChIKeyNMAAYCBIZZGVPA-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-benzylcycloprop-2-en-1-ol
CID 18539682
(2-benzylcyclobut-2-en-1-yl)benzene
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CID 11194569
(1R,2S,3S,6R,7R,8S)-4-benzyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-diol
CID 10989279
potassium;benzylbenzene;hydride
CID 173011788
2-benzylcyclobut-2-ene-1-carbaldehyde
CID 174758677
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
1-(2-benzylcyclobut-2-en-1-yl)-3-iodobenzene
CID 174799913
2-benzylpyrimidine
CID 13143744
benzylbenzene;ethane;methanamine
CID 54117827
benzylbenzene;methoxymethane
CID 161110966

Frequently Asked Questions

What is the IUPAC name of 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene (CID 72751281) is 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene is C1=C(Cc2ccccc2)C2C=C(Cc3ccccc3)C1C2.
What is the InChIKey of 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is NMAAYCBIZZGVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20/c1-3-7-16(8-4-1)11-18-13-21-15-20(18)14-19(21)12-17-9-5-2-6-10-17/h1-10,13-14,20-21H,11-12,15H2.
What are the key properties of 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene?
2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 272.39 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibenzylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 72751281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).