1,5,9-trinitrotriphenylene

C18H9N3O6 — CID 86227277

IUPAC1,5,9-trinitrotriphenylene
SMILESO=[N+]([O-])c1cccc2c1c1cccc([N+](=O)[O-])c1c1cccc([N+](=O)[O-])c21
InChIInChI=1S/C18H9N3O6/c22-19(23)13-7-1-4-10-16(13)11-5-2-9-15(21(26)27)18(11)12-6-3-8-14(17(10)12)20(24)25/h1-9H
InChIKeyDYWBFPRQOQOYPL-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.87
Rot. Bonds3

About 1,5,9-trinitrotriphenylene

1,5,9-trinitrotriphenylene (PubChem CID 86227277) has the molecular formula C18H9N3O6 and a molecular weight of 363.29 g/mol. Its IUPAC name is 1,5,9-trinitrotriphenylene.

Molecular Properties

Compound Name1,5,9-trinitrotriphenylene
PubChem CID86227277
Molecular FormulaC18H9N3O6
Molecular Weight363.29 g/mol
Exact Mass363.05
IUPAC Name1,5,9-trinitrotriphenylene
SMILESO=[N+]([O-])c1cccc2c1c1cccc([N+](=O)[O-])c1c1cccc([N+](=O)[O-])c21
InChIInChI=1S/C18H9N3O6/c22-19(23)13-7-1-4-10-16(13)11-5-2-9-15(21(26)27)18(11)12-6-3-8-14(17(10)12)20(24)25/h1-9H
InChIKeyDYWBFPRQOQOYPL-UHFFFAOYSA-N
XLogP4.87
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,5,9-trinitrotriphenylene?
The IUPAC name of 1,5,9-trinitrotriphenylene (CID 86227277) is 1,5,9-trinitrotriphenylene.
What is the SMILES notation for 1,5,9-trinitrotriphenylene?
The canonical SMILES for 1,5,9-trinitrotriphenylene is O=[N+]([O-])c1cccc2c1c1cccc([N+](=O)[O-])c1c1cccc([N+](=O)[O-])c21.
What is the InChIKey of 1,5,9-trinitrotriphenylene?
The InChIKey is DYWBFPRQOQOYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O6/c22-19(23)13-7-1-4-10-16(13)11-5-2-9-15(21(26)27)18(11)12-6-3-8-14(17(10)12)20(24)25/h1-9H.
What are the key properties of 1,5,9-trinitrotriphenylene?
1,5,9-trinitrotriphenylene has a molecular weight of 363.29 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-trinitrotriphenylene is sourced from PubChem (CID 86227277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).