4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane

C31H27BO3 — CID 142602960

About 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane (PubChem CID 142602960) has the molecular formula C31H27BO3 and a molecular weight of 458.37 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
• PubChem CID: 142602960
• Molecular Formula: C31H27BO3
• Molecular Weight: 458.37 g/mol
• Exact Mass: 458.21
• IUPAC Name: 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c(c2)-c2ccccc2C32Oc3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C31H27BO3/c1-29(2)30(3,4)35-32(34-29)20-17-18-27-24(19-20)22-12-6-9-15-26(22)31(27)25-14-8-5-11-21(25)23-13-7-10-16-28(23)33-31/h5-19H,1-4H3
• InChIKey: UMQFPUNQLIDUQJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane (CID 142602960) is 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)-c2ccccc2C32Oc3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane?

The InChIKey is UMQFPUNQLIDUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BO3/c1-29(2)30(3,4)35-32(34-29)20-17-18-27-24(19-20)22-12-6-9-15-26(22)31(27)25-14-8-5-11-21(25)23-13-7-10-16-28(23)33-31/h5-19H,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane has a molecular weight of 458.37 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 142602960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).