triphenylen-1-yl benzoate

C25H16O2 — CID 18935721

IUPACtriphenylen-1-yl benzoate
SMILESO=C(Oc1cccc2c3ccccc3c3ccccc3c12)c1ccccc1
InChIInChI=1S/C25H16O2/c26-25(17-9-2-1-3-10-17)27-23-16-8-15-22-20-12-5-4-11-18(20)19-13-6-7-14-21(19)24(22)23/h1-16H
InChIKeyATHYFFCVMXDUGS-UHFFFAOYSA-N
MW348.40 g/mol
LogP6.37
Rot. Bonds2

About triphenylen-1-yl benzoate

triphenylen-1-yl benzoate (PubChem CID 18935721) has the molecular formula C25H16O2 and a molecular weight of 348.40 g/mol. Its IUPAC name is triphenylen-1-yl benzoate.

Molecular Properties

Compound Nametriphenylen-1-yl benzoate
PubChem CID18935721
Molecular FormulaC25H16O2
Molecular Weight348.40 g/mol
Exact Mass348.12
IUPAC Nametriphenylen-1-yl benzoate
SMILESO=C(Oc1cccc2c3ccccc3c3ccccc3c12)c1ccccc1
InChIInChI=1S/C25H16O2/c26-25(17-9-2-1-3-10-17)27-23-16-8-15-22-20-12-5-4-11-18(20)19-13-6-7-14-21(19)24(22)23/h1-16H
InChIKeyATHYFFCVMXDUGS-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triphenylen-1-yl benzoate?
The IUPAC name of triphenylen-1-yl benzoate (CID 18935721) is triphenylen-1-yl benzoate.
What is the SMILES notation for triphenylen-1-yl benzoate?
The canonical SMILES for triphenylen-1-yl benzoate is O=C(Oc1cccc2c3ccccc3c3ccccc3c12)c1ccccc1.
What is the InChIKey of triphenylen-1-yl benzoate?
The InChIKey is ATHYFFCVMXDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O2/c26-25(17-9-2-1-3-10-17)27-23-16-8-15-22-20-12-5-4-11-18(20)19-13-6-7-14-21(19)24(22)23/h1-16H.
What are the key properties of triphenylen-1-yl benzoate?
triphenylen-1-yl benzoate has a molecular weight of 348.40 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triphenylen-1-yl benzoate is sourced from PubChem (CID 18935721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).