4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile

C44H34BNO3 — CID 156675419

About 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile

4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile (PubChem CID 156675419) has the molecular formula C44H34BNO3 and a molecular weight of 635.57 g/mol. Its IUPAC name is 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile
• PubChem CID: 156675419
• Molecular Formula: C44H34BNO3
• Molecular Weight: 635.57 g/mol
• Exact Mass: 635.26
• IUPAC Name: 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile
• SMILES: CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c2-3)OC1(C)C
• InChI: InChI=1S/C44H34BNO3/c1-42(2)43(3,4)49-45(48-42)32-24-25-34-38(26-32)44(35-11-5-7-14-39(35)47-40-15-8-6-12-36(40)44)37-13-9-10-33(41(34)37)31-22-20-30(21-23-31)29-18-16-28(27-46)17-19-29/h5-26H,1-4H3
• InChIKey: DUCBBDIIHBOKEK-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	9.66
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 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile (CID 156675419) is 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c2-3)OC1(C)C.

What is the InChIKey of 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile?

The InChIKey is DUCBBDIIHBOKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34BNO3/c1-42(2)43(3,4)49-45(48-42)32-24-25-34-38(26-32)44(35-11-5-7-14-39(35)47-40-15-8-6-12-36(40)44)37-13-9-10-33(41(34)37)31-22-20-30(21-23-31)29-18-16-28(27-46)17-19-29/h5-26H,1-4H3.

What are the key properties of 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile?

4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile has a molecular weight of 635.57 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 156675419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).