2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C41H41BO2 — CID 174008153

About 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174008153) has the molecular formula C41H41BO2 and a molecular weight of 576.59 g/mol. Its IUPAC name is 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 174008153
• Molecular Formula: C41H41BO2
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.32
• IUPAC Name: 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)c2ccccc2-c2ccc(C(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3cccc(-c4ccccc4)c3)cc21
• InChI: InChI=1S/C41H41BO2/c1-39(2)37-18-11-10-17-34(37)35-24-21-32(27-38(35)39)36(31-16-12-15-30(26-31)29-13-8-7-9-14-29)25-28-19-22-33(23-20-28)42-43-40(3,4)41(5,6)44-42/h7-24,26-27,36H,25H2,1-6H3
• InChIKey: SVSAGLLBUFFIBA-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174008153) is 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2ccccc2-c2ccc(C(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3cccc(-c4ccccc4)c3)cc21.

What is the InChIKey of 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is SVSAGLLBUFFIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41BO2/c1-39(2)37-18-11-10-17-34(37)35-24-21-32(27-38(35)39)36(31-16-12-15-30(26-31)29-13-8-7-9-14-29)25-28-19-22-33(23-20-28)42-43-40(3,4)41(5,6)44-42/h7-24,26-27,36H,25H2,1-6H3.

What are the key properties of 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 576.59 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174008153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).