3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane

C18H13BF10 — CID 10906118

IUPAC3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)CCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H13BF10/c1-18(2,3)4-5-19(6-8(20)12(24)16(28)13(25)9(6)21)7-10(22)14(26)17(29)15(27)11(7)23/h4-5H2,1-3H3
InChIKeyGZKSOIHMTUVNFD-UHFFFAOYSA-N
MW430.09 g/mol
LogP5.12
Rot. Bonds4

About 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane

3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 10906118) has the molecular formula C18H13BF10 and a molecular weight of 430.09 g/mol. Its IUPAC name is 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID10906118
Molecular FormulaC18H13BF10
Molecular Weight430.09 g/mol
Exact Mass430.10
IUPAC Name3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)CCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H13BF10/c1-18(2,3)4-5-19(6-8(20)12(24)16(28)13(25)9(6)21)7-10(22)14(26)17(29)15(27)11(7)23/h4-5H2,1-3H3
InChIKeyGZKSOIHMTUVNFD-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.09
LogP ≤ 55.12
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 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane (CID 10906118) is 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane is CC(C)(C)CCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is GZKSOIHMTUVNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BF10/c1-18(2,3)4-5-19(6-8(20)12(24)16(28)13(25)9(6)21)7-10(22)14(26)17(29)15(27)11(7)23/h4-5H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane?
3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 430.09 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl-bis(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 10906118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).