[(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane

C18H11BF10 — CID 100930314

IUPAC[(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)/C=C/B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H11BF10/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/h4-5H,1-3H3/b5-4+
InChIKeyHUTASHBJOXEBFM-SNAWJCMRSA-N
MW428.08 g/mol
LogP4.83
Rot. Bonds3

About [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane

[(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 100930314) has the molecular formula C18H11BF10 and a molecular weight of 428.08 g/mol. Its IUPAC name is [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name[(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID100930314
Molecular FormulaC18H11BF10
Molecular Weight428.08 g/mol
Exact Mass428.08
IUPAC Name[(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)/C=C/B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H11BF10/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/h4-5H,1-3H3/b5-4+
InChIKeyHUTASHBJOXEBFM-SNAWJCMRSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.08
LogP ≤ 54.83
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 [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane (CID 100930314) is [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane is CC(C)(C)/C=C/B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is HUTASHBJOXEBFM-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H11BF10/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/h4-5H,1-3H3/b5-4+.
What are the key properties of [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
[(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 428.08 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 100930314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).