2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one

C31H27BO4 — CID 176758625

About 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one

2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one (PubChem CID 176758625) has the molecular formula C31H27BO4 and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
• PubChem CID: 176758625
• Molecular Formula: C31H27BO4
• Molecular Weight: 474.37 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
• SMILES: CC1(C)OB(c2cccc(-c3cccc(-c4ccc5oc6ccccc6c(=O)c5c4)c3)c2)OC1(C)C
• InChI: InChI=1S/C31H27BO4/c1-30(2)31(3,4)36-32(35-30)24-12-8-11-22(18-24)20-9-7-10-21(17-20)23-15-16-28-26(19-23)29(33)25-13-5-6-14-27(25)34-28/h5-19H,1-4H3
• InChIKey: OWBOYCKHMRRKDV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one?

The IUPAC name of 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one (CID 176758625) is 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one.

What is the SMILES notation for 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one?

The canonical SMILES for 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one is CC1(C)OB(c2cccc(-c3cccc(-c4ccc5oc6ccccc6c(=O)c5c4)c3)c2)OC1(C)C.

What is the InChIKey of 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one?

The InChIKey is OWBOYCKHMRRKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BO4/c1-30(2)31(3,4)36-32(35-30)24-12-8-11-22(18-24)20-9-7-10-21(17-20)23-15-16-28-26(19-23)29(33)25-13-5-6-14-27(25)34-28/h5-19H,1-4H3.

What are the key properties of 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one?

2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one has a molecular weight of 474.37 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one is sourced from PubChem (CID 176758625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).