8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline

C40H32BNO3 — CID 147825435

About 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline

8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline (PubChem CID 147825435) has the molecular formula C40H32BNO3 and a molecular weight of 585.51 g/mol. Its IUPAC name is 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline.

Molecular Properties

• Compound Name: 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
• PubChem CID: 147825435
• Molecular Formula: C40H32BNO3
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.25
• IUPAC Name: 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
• SMILES: CC1(C)OB(c2cccc3c2Oc2c(-c4cccc5cccnc45)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C40H32BNO3/c1-38(2)39(3,4)45-41(44-38)34-23-11-22-33-37(34)43-36-29(28-17-9-13-25-14-12-24-42-35(25)28)18-10-21-32(36)40(33)30-19-7-5-15-26(30)27-16-6-8-20-31(27)40/h5-24H,1-4H3
• InChIKey: HQBAYIVVGKATPH-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 40.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?

The IUPAC name of 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline (CID 147825435) is 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline.

What is the SMILES notation for 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?

The canonical SMILES for 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline is CC1(C)OB(c2cccc3c2Oc2c(-c4cccc5cccnc45)cccc2C32c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?

The InChIKey is HQBAYIVVGKATPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BNO3/c1-38(2)39(3,4)45-41(44-38)34-23-11-22-33-37(34)43-36-29(28-17-9-13-25-14-12-24-42-35(25)28)18-10-21-32(36)40(33)30-19-7-5-15-26(30)27-16-6-8-20-31(27)40/h5-24H,1-4H3.

What are the key properties of 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?

8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline has a molecular weight of 585.51 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline is sourced from PubChem (CID 147825435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).