tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione

C16H12O2 — CID 2752926

IUPACtricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione
SMILESO=C1C(=O)c2ccccc2CCc2ccccc21
InChIInChI=1S/C16H12O2/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(15)18/h1-8H,9-10H2
InChIKeyFBFVXHNJGVOZPS-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.85
Rot. Bonds

About tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione

tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione (PubChem CID 2752926) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione.

Molecular Properties

Compound Nametricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione
PubChem CID2752926
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Nametricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione
SMILESO=C1C(=O)c2ccccc2CCc2ccccc21
InChIInChI=1S/C16H12O2/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(15)18/h1-8H,9-10H2
InChIKeyFBFVXHNJGVOZPS-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione?
The IUPAC name of tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione (CID 2752926) is tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione.
What is the SMILES notation for tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione?
The canonical SMILES for tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione is O=C1C(=O)c2ccccc2CCc2ccccc21.
What is the InChIKey of tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione?
The InChIKey is FBFVXHNJGVOZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(15)18/h1-8H,9-10H2.
What are the key properties of tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione?
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione has a molecular weight of 236.27 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,3-dione is sourced from PubChem (CID 2752926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).