1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]

C39H33BO — CID 140747614

About 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]

1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] (PubChem CID 140747614) has the molecular formula C39H33BO and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran].

Molecular Properties

• Compound Name: 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
• PubChem CID: 140747614
• Molecular Formula: C39H33BO
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.26
• IUPAC Name: 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
• SMILES: CC1(C)CB(c2cccc3c2C2(c4ccccc4-3)c3ccccc3-c3c2ccc2c3oc3ccccc32)CC1(C)C
• InChI: InChI=1S/C39H33BO/c1-37(2)22-40(23-38(37,3)4)32-18-11-15-26-24-12-5-8-16-29(24)39(35(26)32)30-17-9-6-14-28(30)34-31(39)21-20-27-25-13-7-10-19-33(25)41-36(27)34/h5-21H,22-23H2,1-4H3
• InChIKey: ZNFFFVZMSYWZMC-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]?

The IUPAC name of 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] (CID 140747614) is 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran].

What is the SMILES notation for 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]?

The canonical SMILES for 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] is CC1(C)CB(c2cccc3c2C2(c4ccccc4-3)c3ccccc3-c3c2ccc2c3oc3ccccc32)CC1(C)C.

What is the InChIKey of 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]?

The InChIKey is ZNFFFVZMSYWZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BO/c1-37(2)22-40(23-38(37,3)4)32-18-11-15-26-24-12-5-8-16-29(24)39(35(26)32)30-17-9-6-14-28(30)34-31(39)21-20-27-25-13-7-10-19-33(25)41-36(27)34/h5-21H,22-23H2,1-4H3.

What are the key properties of 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]?

1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] has a molecular weight of 528.50 g/mol, XLogP of 9.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3,4,4-tetramethylborolan-1-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran] is sourced from PubChem (CID 140747614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).