1,3-diphenylazulene

C22H16 — CID 15445931

IUPAC1,3-diphenylazulene
SMILESc1ccc(-c2cc(-c3ccccc3)c3cccccc2-3)cc1
InChIInChI=1S/C22H16/c1-4-10-17(11-5-1)21-16-22(18-12-6-2-7-13-18)20-15-9-3-8-14-19(20)21/h1-16H
InChIKeyYKIVKUKOVWMUOW-UHFFFAOYSA-N
MW280.37 g/mol
LogP6.13
Rot. Bonds2

About 1,3-diphenylazulene

1,3-diphenylazulene (PubChem CID 15445931) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1,3-diphenylazulene.

Molecular Properties

Compound Name1,3-diphenylazulene
PubChem CID15445931
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Name1,3-diphenylazulene
SMILESc1ccc(-c2cc(-c3ccccc3)c3cccccc2-3)cc1
InChIInChI=1S/C22H16/c1-4-10-17(11-5-1)21-16-22(18-12-6-2-7-13-18)20-15-9-3-8-14-19(20)21/h1-16H
InChIKeyYKIVKUKOVWMUOW-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 1,3-diphenylazulene?
The IUPAC name of 1,3-diphenylazulene (CID 15445931) is 1,3-diphenylazulene.
What is the SMILES notation for 1,3-diphenylazulene?
The canonical SMILES for 1,3-diphenylazulene is c1ccc(-c2cc(-c3ccccc3)c3cccccc2-3)cc1.
What is the InChIKey of 1,3-diphenylazulene?
The InChIKey is YKIVKUKOVWMUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-4-10-17(11-5-1)21-16-22(18-12-6-2-7-13-18)20-15-9-3-8-14-19(20)21/h1-16H.
What are the key properties of 1,3-diphenylazulene?
1,3-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 1,3-diphenylazulene is sourced from PubChem (CID 15445931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).