[(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane

C49H49BF4O3Si — CID 135078736

About [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane

[(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane (PubChem CID 135078736) has the molecular formula C49H49BF4O3Si and a molecular weight of 800.82 g/mol. Its IUPAC name is [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
• PubChem CID: 135078736
• Molecular Formula: C49H49BF4O3Si
• Molecular Weight: 800.82 g/mol
• Exact Mass: 800.35
• IUPAC Name: [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
• SMILES: C=C[C@@H](B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccc2ccccc2c1
• InChI: InChI=1S/C49H49BF4O3Si/c1-8-46(47(55-58(32(2)3,33(4)5)34(6)7)37-14-13-35-11-9-10-12-36(35)31-37)50-56-48(38-15-23-42(51)24-16-38,39-17-25-43(52)26-18-39)49(57-50,40-19-27-44(53)28-20-40)41-21-29-45(54)30-22-41/h8-34,46-47H,1H2,2-7H3/t46-,47+/m1/s1
• InChIKey: CWZJGOJTGSOMJT-ZYIRWWKFSA-N
• XLogP: 13.61
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.82
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?

The IUPAC name of [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane (CID 135078736) is [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane.

What is the SMILES notation for [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?

The canonical SMILES for [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane is C=C[C@@H](B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)c1ccc2ccccc2c1.

What is the InChIKey of [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?

The InChIKey is CWZJGOJTGSOMJT-ZYIRWWKFSA-N. The full InChI is InChI=1S/C49H49BF4O3Si/c1-8-46(47(55-58(32(2)3,33(4)5)34(6)7)37-14-13-35-11-9-10-12-36(35)31-37)50-56-48(38-15-23-42(51)24-16-38,39-17-25-43(52)26-18-39)49(57-50,40-19-27-44(53)28-20-40)41-21-29-45(54)30-22-41/h8-34,46-47H,1H2,2-7H3/t46-,47+/m1/s1.

What are the key properties of [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane?

[(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane has a molecular weight of 800.82 g/mol, XLogP of 13.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-1-naphthalen-2-yl-2-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]but-3-enoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 135078736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).