4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene

C28H19O2+ — CID 3762975

IUPAC4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3c([o+]2)-c2c(ccc4ccccc24)OC3)cc1
InChIInChI=1S/C28H19O2/c1-3-9-19(10-4-1)23-17-26(21-12-5-2-6-13-21)30-28-24(23)18-29-25-16-15-20-11-7-8-14-22(20)27(25)28/h1-17H,18H2/q+1
InChIKeyNUYAFDMNHOGJII-UHFFFAOYSA-N
MW387.46 g/mol
LogP7.61
Rot. Bonds2

About 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene

4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene (PubChem CID 3762975) has the molecular formula C28H19O2+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene.

Molecular Properties

Compound Name4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene
PubChem CID3762975
Molecular FormulaC28H19O2+
Molecular Weight387.46 g/mol
Exact Mass387.14
IUPAC Name4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3c([o+]2)-c2c(ccc4ccccc24)OC3)cc1
InChIInChI=1S/C28H19O2/c1-3-9-19(10-4-1)23-17-26(21-12-5-2-6-13-21)30-28-24(23)18-29-25-16-15-20-11-7-8-14-22(20)27(25)28/h1-17H,18H2/q+1
InChIKeyNUYAFDMNHOGJII-UHFFFAOYSA-N
XLogP7.61
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene?
The IUPAC name of 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene (CID 3762975) is 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene.
What is the SMILES notation for 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene?
The canonical SMILES for 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene is c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)-c2c(ccc4ccccc24)OC3)cc1.
What is the InChIKey of 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene?
The InChIKey is NUYAFDMNHOGJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19O2/c1-3-9-19(10-4-1)23-17-26(21-12-5-2-6-13-21)30-28-24(23)18-29-25-16-15-20-11-7-8-14-22(20)27(25)28/h1-17H,18H2/q+1.
What are the key properties of 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene?
4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene has a molecular weight of 387.46 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene is sourced from PubChem (CID 3762975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).