2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C33H32BFO3 — CID 168803043

About 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 168803043) has the molecular formula C33H32BFO3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 168803043
• Molecular Formula: C33H32BFO3
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)Oc2ccccc2-c2cccc(-c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(F)cc3)c21
• InChI: InChI=1S/C33H32BFO3/c1-31(2)30-26(25-10-7-8-13-29(25)36-31)11-9-12-27(30)28-20-22(34-37-32(3,4)33(5,6)38-34)16-19-24(28)21-14-17-23(35)18-15-21/h7-20H,1-6H3
• InChIKey: BEFJCRQNOLRQGC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	7.75
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 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 168803043) is 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)Oc2ccccc2-c2cccc(-c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(F)cc3)c21.

What is the InChIKey of 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is BEFJCRQNOLRQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BFO3/c1-31(2)30-26(25-10-7-8-13-29(25)36-31)11-9-12-27(30)28-20-22(34-37-32(3,4)33(5,6)38-34)16-19-24(28)21-14-17-23(35)18-15-21/h7-20H,1-6H3.

What are the key properties of 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 506.43 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 168803043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).