[(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane

C49H62B2F4O5Si — CID 134999332

IUPAC[(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane
SMILESCCC(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/C49H62B2F4O5Si/c1-13-35(8)45(56-61(32(2)3,33(4)5)34(6)7)44(30-31-50-57-46(9,10)47(11,12)58-50)51-59-48(36-14-22-40(52)23-15-36,37-16-24-41(53)25-17-37)49(60-51,38-18-26-42(54)27-19-38)39-20-28-43(55)29-21-39/h14-35,44-45H,13H2,1-12H3/b31-30+/t35?,44-,45+/m1/s1
InChIKeyPNFWCYDPGDDDGY-PIGARJEXSA-N
MW856.73 g/mol
LogP13.13
Rot. Bonds15

About [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane

[(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane (PubChem CID 134999332) has the molecular formula C49H62B2F4O5Si and a molecular weight of 856.73 g/mol. Its IUPAC name is [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane
PubChem CID134999332
Molecular FormulaC49H62B2F4O5Si
Molecular Weight856.73 g/mol
Exact Mass856.45
IUPAC Name[(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane
SMILESCCC(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/C49H62B2F4O5Si/c1-13-35(8)45(56-61(32(2)3,33(4)5)34(6)7)44(30-31-50-57-46(9,10)47(11,12)58-50)51-59-48(36-14-22-40(52)23-15-36,37-16-24-41(53)25-17-37)49(60-51,38-18-26-42(54)27-19-38)39-20-28-43(55)29-21-39/h14-35,44-45H,13H2,1-12H3/b31-30+/t35?,44-,45+/m1/s1
InChIKeyPNFWCYDPGDDDGY-PIGARJEXSA-N
XLogP13.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.73
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane (CID 134999332) is [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane is CCC(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 [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane?
The InChIKey is PNFWCYDPGDDDGY-PIGARJEXSA-N. The full InChI is InChI=1S/C49H62B2F4O5Si/c1-13-35(8)45(56-61(32(2)3,33(4)5)34(6)7)44(30-31-50-57-46(9,10)47(11,12)58-50)51-59-48(36-14-22-40(52)23-15-36,37-16-24-41(53)25-17-37)49(60-51,38-18-26-42(54)27-19-38)39-20-28-43(55)29-21-39/h14-35,44-45H,13H2,1-12H3/b31-30+/t35?,44-,45+/m1/s1.
What are the key properties of [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane?
[(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane has a molecular weight of 856.73 g/mol, XLogP of 13.13, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-5-methyl-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]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 134999332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).