3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one

C37H31BO4 — CID 176758668

About 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one

3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one (PubChem CID 176758668) has the molecular formula C37H31BO4 and a molecular weight of 555.49 g/mol. Its IUPAC name is 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
• PubChem CID: 176758668
• Molecular Formula: C37H31BO4
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.26
• IUPAC Name: 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc(-c4ccc5c(=O)c6ccccc6oc5c4)cc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C37H31BO4/c1-36(2)37(3,4)42-38(41-36)30-21-28(24-10-6-5-7-11-24)20-29(22-30)26-16-14-25(15-17-26)27-18-19-32-34(23-27)40-33-13-9-8-12-31(33)35(32)39/h5-23H,1-4H3/i5D,6D,7D,10D,11D
• InChIKey: SEFCXKHEEFGPAV-HCNOYMLYSA-N
• XLogP: 8.25
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	8.25
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 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one?

The IUPAC name of 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one (CID 176758668) is 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one.

What is the SMILES notation for 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one?

The canonical SMILES for 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one is [2H]c1c([2H])c([2H])c(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc(-c4ccc5c(=O)c6ccccc6oc5c4)cc3)c2)c([2H])c1[2H].

What is the InChIKey of 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one?

The InChIKey is SEFCXKHEEFGPAV-HCNOYMLYSA-N. The full InChI is InChI=1S/C37H31BO4/c1-36(2)37(3,4)42-38(41-36)30-21-28(24-10-6-5-7-11-24)20-29(22-30)26-16-14-25(15-17-26)27-18-19-32-34(23-27)40-33-13-9-8-12-31(33)35(32)39/h5-23H,1-4H3/i5D,6D,7D,10D,11D.

What are the key properties of 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one?

3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one has a molecular weight of 555.49 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one is sourced from PubChem (CID 176758668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).