1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane

C29H12B2F20Si — CID 86182021

IUPAC1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane
SMILESC[Si](C)(C)C(CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H12B2F20Si/c1-52(2,3)5(31(8-14(36)22(44)28(50)23(45)15(8)37)9-16(38)24(46)29(51)25(47)17(9)39)4-30(6-10(32)18(40)26(48)19(41)11(6)33)7-12(34)20(42)27(49)21(43)13(7)35/h5H,4H2,1-3H3
InChIKeyAHXYTGFYYZLSRJ-UHFFFAOYSA-N
MW790.08 g/mol
LogP7.63
Rot. Bonds8

About 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane

1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane (PubChem CID 86182021) has the molecular formula C29H12B2F20Si and a molecular weight of 790.08 g/mol. Its IUPAC name is 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane.

Molecular Properties

Compound Name1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane
PubChem CID86182021
Molecular FormulaC29H12B2F20Si
Molecular Weight790.08 g/mol
Exact Mass790.06
IUPAC Name1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane
SMILESC[Si](C)(C)C(CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H12B2F20Si/c1-52(2,3)5(31(8-14(36)22(44)28(50)23(45)15(8)37)9-16(38)24(46)29(51)25(47)17(9)39)4-30(6-10(32)18(40)26(48)19(41)11(6)33)7-12(34)20(42)27(49)21(43)13(7)35/h5H,4H2,1-3H3
InChIKeyAHXYTGFYYZLSRJ-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.08
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane?
The IUPAC name of 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane (CID 86182021) is 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane.
What is the SMILES notation for 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane?
The canonical SMILES for 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane is C[Si](C)(C)C(CB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane?
The InChIKey is AHXYTGFYYZLSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H12B2F20Si/c1-52(2,3)5(31(8-14(36)22(44)28(50)23(45)15(8)37)9-16(38)24(46)29(51)25(47)17(9)39)4-30(6-10(32)18(40)26(48)19(41)11(6)33)7-12(34)20(42)27(49)21(43)13(7)35/h5H,4H2,1-3H3.
What are the key properties of 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane?
1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane has a molecular weight of 790.08 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane is sourced from PubChem (CID 86182021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).