8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one

C21H20BCl2O4- — CID 135062147

About 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one

8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one (PubChem CID 135062147) has the molecular formula C21H20BCl2O4- and a molecular weight of 418.11 g/mol. Its IUPAC name is 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one.

Molecular Properties

• Compound Name: 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one
• PubChem CID: 135062147
• Molecular Formula: C21H20BCl2O4-
• Molecular Weight: 418.11 g/mol
• Exact Mass: 417.08
• IUPAC Name: 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one
• SMILES: CC1(C)O[B-]2(OC(=O)C(c3ccc(Cl)cc3)=C2c2ccc(Cl)cc2)OC1(C)C
• InChI: InChI=1S/C21H20BCl2O4/c1-20(2)21(3,4)28-22(27-20)18(14-7-11-16(24)12-8-14)17(19(25)26-22)13-5-9-15(23)10-6-13/h5-12H,1-4H3/q-1
• InChIKey: HDUOXEYHXCANCG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.11
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one?

The IUPAC name of 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one (CID 135062147) is 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one.

What is the SMILES notation for 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one?

The canonical SMILES for 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one is CC1(C)O[B-]2(OC(=O)C(c3ccc(Cl)cc3)=C2c2ccc(Cl)cc2)OC1(C)C.

What is the InChIKey of 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one?

The InChIKey is HDUOXEYHXCANCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BCl2O4/c1-20(2)21(3,4)28-22(27-20)18(14-7-11-16(24)12-8-14)17(19(25)26-22)13-5-9-15(23)10-6-13/h5-12H,1-4H3/q-1.

What are the key properties of 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one?

8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one has a molecular weight of 418.11 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-bis(4-chlorophenyl)-2,2,3,3-tetramethyl-1,4,6-trioxa-5-boranuidaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 135062147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).