4,8-diphenylazulene

C22H16 — CID 12779623

IUPAC4,8-diphenylazulene
SMILESc1ccc(-c2cccc(-c3ccccc3)c3cccc2-3)cc1
InChIInChI=1S/C22H16/c1-3-9-17(10-4-1)19-13-7-14-20(18-11-5-2-6-12-18)22-16-8-15-21(19)22/h1-16H
InChIKeyVXAIEHZGSFJIHG-UHFFFAOYSA-N
MW280.37 g/mol
LogP6.13
Rot. Bonds2

About 4,8-diphenylazulene

4,8-diphenylazulene (PubChem CID 12779623) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4,8-diphenylazulene.

Molecular Properties

Compound Name4,8-diphenylazulene
PubChem CID12779623
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Name4,8-diphenylazulene
SMILESc1ccc(-c2cccc(-c3ccccc3)c3cccc2-3)cc1
InChIInChI=1S/C22H16/c1-3-9-17(10-4-1)19-13-7-14-20(18-11-5-2-6-12-18)22-16-8-15-21(19)22/h1-16H
InChIKeyVXAIEHZGSFJIHG-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,8-diphenylazulene?
The IUPAC name of 4,8-diphenylazulene (CID 12779623) is 4,8-diphenylazulene.
What is the SMILES notation for 4,8-diphenylazulene?
The canonical SMILES for 4,8-diphenylazulene is c1ccc(-c2cccc(-c3ccccc3)c3cccc2-3)cc1.
What is the InChIKey of 4,8-diphenylazulene?
The InChIKey is VXAIEHZGSFJIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-3-9-17(10-4-1)19-13-7-14-20(18-11-5-2-6-12-18)22-16-8-15-21(19)22/h1-16H.
What are the key properties of 4,8-diphenylazulene?
4,8-diphenylazulene has a molecular weight of 280.37 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diphenylazulene is sourced from PubChem (CID 12779623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).