tricyclohepta-1,3,5-trien-1-yl borate

C21H21BO3 — CID 141002325

IUPACtricyclohepta-1,3,5-trien-1-yl borate
SMILESC1=CC=C(OB(OC2=CC=CC=CC2)OC2=CC=CC=CC2)CC=C1
InChIInChI=1S/C21H21BO3/c1-2-8-14-19(13-7-1)23-22(24-20-15-9-3-4-10-16-20)25-21-17-11-5-6-12-18-21/h1-13,15,17H,14,16,18H2
InChIKeyDYQKKZWQLLGPKC-UHFFFAOYSA-N
MW332.21 g/mol
LogP5.22
Rot. Bonds6

About tricyclohepta-1,3,5-trien-1-yl borate

tricyclohepta-1,3,5-trien-1-yl borate (PubChem CID 141002325) has the molecular formula C21H21BO3 and a molecular weight of 332.21 g/mol. Its IUPAC name is tricyclohepta-1,3,5-trien-1-yl borate.

Molecular Properties

Compound Nametricyclohepta-1,3,5-trien-1-yl borate
PubChem CID141002325
Molecular FormulaC21H21BO3
Molecular Weight332.21 g/mol
Exact Mass332.16
IUPAC Nametricyclohepta-1,3,5-trien-1-yl borate
SMILESC1=CC=C(OB(OC2=CC=CC=CC2)OC2=CC=CC=CC2)CC=C1
InChIInChI=1S/C21H21BO3/c1-2-8-14-19(13-7-1)23-22(24-20-15-9-3-4-10-16-20)25-21-17-11-5-6-12-18-21/h1-13,15,17H,14,16,18H2
InChIKeyDYQKKZWQLLGPKC-UHFFFAOYSA-N
XLogP5.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.21
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tricyclohepta-1,3,5-trien-1-yl borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tricyclohepta-1,3,5-trien-1-yl borate?
The IUPAC name of tricyclohepta-1,3,5-trien-1-yl borate (CID 141002325) is tricyclohepta-1,3,5-trien-1-yl borate.
What is the SMILES notation for tricyclohepta-1,3,5-trien-1-yl borate?
The canonical SMILES for tricyclohepta-1,3,5-trien-1-yl borate is C1=CC=C(OB(OC2=CC=CC=CC2)OC2=CC=CC=CC2)CC=C1.
What is the InChIKey of tricyclohepta-1,3,5-trien-1-yl borate?
The InChIKey is DYQKKZWQLLGPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BO3/c1-2-8-14-19(13-7-1)23-22(24-20-15-9-3-4-10-16-20)25-21-17-11-5-6-12-18-21/h1-13,15,17H,14,16,18H2.
What are the key properties of tricyclohepta-1,3,5-trien-1-yl borate?
tricyclohepta-1,3,5-trien-1-yl borate has a molecular weight of 332.21 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclohepta-1,3,5-trien-1-yl borate is sourced from PubChem (CID 141002325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).