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

C29H12B2F20Si — CID 86230168

IUPAC2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane
SMILESC[Si](C)(C)CC(B(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)4-5(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)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/h5H,4H2,1-3H3
InChIKeyIKOBREFNUDXWQY-UHFFFAOYSA-N
MW790.08 g/mol
LogP7.63
Rot. Bonds8

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

2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane (PubChem CID 86230168) has the molecular formula C29H12B2F20Si and a molecular weight of 790.08 g/mol. Its IUPAC name is 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane.

Molecular Properties

Compound Name2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane
PubChem CID86230168
Molecular FormulaC29H12B2F20Si
Molecular Weight790.08 g/mol
Exact Mass790.06
IUPAC Name2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane
SMILESC[Si](C)(C)CC(B(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)4-5(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)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/h5H,4H2,1-3H3
InChIKeyIKOBREFNUDXWQY-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 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane?
The IUPAC name of 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane (CID 86230168) is 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane.
What is the SMILES notation for 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane?
The canonical SMILES for 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane is C[Si](C)(C)CC(B(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 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane?
The InChIKey is IKOBREFNUDXWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H12B2F20Si/c1-52(2,3)4-5(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)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/h5H,4H2,1-3H3.
What are the key properties of 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane?
2,2-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 2,2-bis[bis(2,3,4,5,6-pentafluorophenyl)boranyl]ethyl-trimethylsilane is sourced from PubChem (CID 86230168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).