tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane

C48H60B2F4O5Si — CID 134999331

IUPACtri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane
SMILESCCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1
InChIInChI=1S/C48H60B2F4O5Si/c1-12-13-44(55-60(32(2)3,33(4)5)34(6)7)43(30-31-49-56-45(8,9)46(10,11)57-49)50-58-47(35-14-22-39(51)23-15-35,36-16-24-40(52)25-17-36)48(59-50,37-18-26-41(53)27-19-37)38-20-28-42(54)29-21-38/h14-34,43-44H,12-13H2,1-11H3/b31-30+/t43-,44+/m1/s1
InChIKeyZHNYKKGEECSKAN-MHCZNMHJSA-N
MW842.71 g/mol
LogP12.88
Rot. Bonds15

About tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane

tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane (PubChem CID 134999331) has the molecular formula C48H60B2F4O5Si and a molecular weight of 842.71 g/mol. Its IUPAC name is tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane.

Molecular Properties

Compound Nametri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane
PubChem CID134999331
Molecular FormulaC48H60B2F4O5Si
Molecular Weight842.71 g/mol
Exact Mass842.43
IUPAC Nametri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane
SMILESCCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1
InChIInChI=1S/C48H60B2F4O5Si/c1-12-13-44(55-60(32(2)3,33(4)5)34(6)7)43(30-31-49-56-45(8,9)46(10,11)57-49)50-58-47(35-14-22-39(51)23-15-35,36-16-24-40(52)25-17-36)48(59-50,37-18-26-41(53)27-19-37)38-20-28-42(54)29-21-38/h14-34,43-44H,12-13H2,1-11H3/b31-30+/t43-,44+/m1/s1
InChIKeyZHNYKKGEECSKAN-MHCZNMHJSA-N
XLogP12.88
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.71
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane?
The IUPAC name of tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane (CID 134999331) is tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane.
What is the SMILES notation for tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane?
The canonical SMILES for tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane is CCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](/C=C/B1OC(C)(C)C(C)(C)O1)B1OC(c2ccc(F)cc2)(c2ccc(F)cc2)C(c2ccc(F)cc2)(c2ccc(F)cc2)O1.
What is the InChIKey of tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane?
The InChIKey is ZHNYKKGEECSKAN-MHCZNMHJSA-N. The full InChI is InChI=1S/C48H60B2F4O5Si/c1-12-13-44(55-60(32(2)3,33(4)5)34(6)7)43(30-31-49-56-45(8,9)46(10,11)57-49)50-58-47(35-14-22-39(51)23-15-35,36-16-24-40(52)25-17-36)48(59-50,37-18-26-41(53)27-19-37)38-20-28-42(54)29-21-38/h14-34,43-44H,12-13H2,1-11H3/b31-30+/t43-,44+/m1/s1.
What are the key properties of tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane?
tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane has a molecular weight of 842.71 g/mol, XLogP of 12.88, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[(E,3R,4S)-3-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-4-yl]oxysilane is sourced from PubChem (CID 134999331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).