tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane

C47H56B2F4O5Si — CID 134999335

IUPACtri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane
SMILESC=C[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/C47H56B2F4O5Si/c1-12-43(54-59(31(2)3,32(4)5)33(6)7)42(29-30-48-55-44(8,9)45(10,11)56-48)49-57-46(34-13-21-38(50)22-14-34,35-15-23-39(51)24-16-35)47(58-49,36-17-25-40(52)26-18-36)37-19-27-41(53)28-20-37/h12-33,42-43H,1H2,2-11H3/b30-29+/t42-,43+/m1/s1
InChIKeySVUHUMXOCLIOLZ-HNZLVFSMSA-N
MW826.66 g/mol
LogP12.27
Rot. Bonds14

About tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane

tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane (PubChem CID 134999335) has the molecular formula C47H56B2F4O5Si and a molecular weight of 826.66 g/mol. Its IUPAC name is tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane.

Molecular Properties

Compound Nametri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane
PubChem CID134999335
Molecular FormulaC47H56B2F4O5Si
Molecular Weight826.66 g/mol
Exact Mass826.40
IUPAC Nametri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane
SMILESC=C[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/C47H56B2F4O5Si/c1-12-43(54-59(31(2)3,32(4)5)33(6)7)42(29-30-48-55-44(8,9)45(10,11)56-48)49-57-46(34-13-21-38(50)22-14-34,35-15-23-39(51)24-16-35)47(58-49,36-17-25-40(52)26-18-36)37-19-27-41(53)28-20-37/h12-33,42-43H,1H2,2-11H3/b30-29+/t42-,43+/m1/s1
InChIKeySVUHUMXOCLIOLZ-HNZLVFSMSA-N
XLogP12.27
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.66
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane?
The IUPAC name of tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane (CID 134999335) is tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane.
What is the SMILES notation for tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane?
The canonical SMILES for tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane is C=C[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)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane?
The InChIKey is SVUHUMXOCLIOLZ-HNZLVFSMSA-N. The full InChI is InChI=1S/C47H56B2F4O5Si/c1-12-43(54-59(31(2)3,32(4)5)33(6)7)42(29-30-48-55-44(8,9)45(10,11)56-48)49-57-46(34-13-21-38(50)22-14-34,35-15-23-39(51)24-16-35)47(58-49,36-17-25-40(52)26-18-36)37-19-27-41(53)28-20-37/h12-33,42-43H,1H2,2-11H3/b30-29+/t42-,43+/m1/s1.
What are the key properties of tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane?
tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane has a molecular weight of 826.66 g/mol, XLogP of 12.27, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[(3R,4R,5E)-4-[4,4,5,5-tetrakis(4-fluorophenyl)-1,3,2-dioxaborolan-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,5-dien-3-yl]oxysilane is sourced from PubChem (CID 134999335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).