5,6-diphenylbenzo[b][1]benzoxepine

C26H18O — CID 12626877

IUPAC5,6-diphenylbenzo[b][1]benzoxepine
SMILESc1ccc(C2=C(c3ccccc3)c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H18O/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)27-24-18-10-8-16-22(24)26(25)20-13-5-2-6-14-20/h1-18H
InChIKeyOLNPSFHMJVLEEG-UHFFFAOYSA-N
MW346.43 g/mol
LogP6.80
Rot. Bonds2

About 5,6-diphenylbenzo[b][1]benzoxepine

5,6-diphenylbenzo[b][1]benzoxepine (PubChem CID 12626877) has the molecular formula C26H18O and a molecular weight of 346.43 g/mol. Its IUPAC name is 5,6-diphenylbenzo[b][1]benzoxepine.

Molecular Properties

Compound Name5,6-diphenylbenzo[b][1]benzoxepine
PubChem CID12626877
Molecular FormulaC26H18O
Molecular Weight346.43 g/mol
Exact Mass346.14
IUPAC Name5,6-diphenylbenzo[b][1]benzoxepine
SMILESc1ccc(C2=C(c3ccccc3)c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H18O/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)27-24-18-10-8-16-22(24)26(25)20-13-5-2-6-14-20/h1-18H
InChIKeyOLNPSFHMJVLEEG-UHFFFAOYSA-N
XLogP6.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diphenylbenzo[b][1]benzoxepine?
The IUPAC name of 5,6-diphenylbenzo[b][1]benzoxepine (CID 12626877) is 5,6-diphenylbenzo[b][1]benzoxepine.
What is the SMILES notation for 5,6-diphenylbenzo[b][1]benzoxepine?
The canonical SMILES for 5,6-diphenylbenzo[b][1]benzoxepine is c1ccc(C2=C(c3ccccc3)c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 5,6-diphenylbenzo[b][1]benzoxepine?
The InChIKey is OLNPSFHMJVLEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)27-24-18-10-8-16-22(24)26(25)20-13-5-2-6-14-20/h1-18H.
What are the key properties of 5,6-diphenylbenzo[b][1]benzoxepine?
5,6-diphenylbenzo[b][1]benzoxepine has a molecular weight of 346.43 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenylbenzo[b][1]benzoxepine is sourced from PubChem (CID 12626877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).