ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene

C21H22 — CID 144739295

IUPACethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
SMILESC1=CCC=CC(c2cccc(-c3ccccc3)c2)=C1.CC
InChIInChI=1S/C19H16.C2H6/c1-2-5-10-16(9-4-1)18-13-8-14-19(15-18)17-11-6-3-7-12-17;1-2/h1,3-15H,2H2;1-2H3
InChIKeyTZISOWQXALLORJ-UHFFFAOYSA-N
MW274.41 g/mol
LogP6.28
Rot. Bonds2

About ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene

ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene (PubChem CID 144739295) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
PubChem CID144739295
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Nameethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
SMILESC1=CCC=CC(c2cccc(-c3ccccc3)c2)=C1.CC
InChIInChI=1S/C19H16.C2H6/c1-2-5-10-16(9-4-1)18-13-8-14-19(15-18)17-11-6-3-7-12-17;1-2/h1,3-15H,2H2;1-2H3
InChIKeyTZISOWQXALLORJ-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene?
The IUPAC name of ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene (CID 144739295) is ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene?
The canonical SMILES for ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene is C1=CCC=CC(c2cccc(-c3ccccc3)c2)=C1.CC.
What is the InChIKey of ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene?
The InChIKey is TZISOWQXALLORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.C2H6/c1-2-5-10-16(9-4-1)18-13-8-14-19(15-18)17-11-6-3-7-12-17;1-2/h1,3-15H,2H2;1-2H3.
What are the key properties of ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene?
ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene has a molecular weight of 274.41 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 144739295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).