bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane

C19H7BF10O — CID 139164356

IUPACbis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane
SMILESFc1c(F)c(F)c(B(OCc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C19H7BF10O/c21-10-8(11(22)15(26)18(29)14(10)25)20(31-6-7-4-2-1-3-5-7)9-12(23)16(27)19(30)17(28)13(9)24/h1-5H,6H2
InChIKeyBDCJLTYDNLRKBU-UHFFFAOYSA-N
MW452.06 g/mol
LogP4.40
Rot. Bonds5

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

bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane (PubChem CID 139164356) has the molecular formula C19H7BF10O and a molecular weight of 452.06 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane
PubChem CID139164356
Molecular FormulaC19H7BF10O
Molecular Weight452.06 g/mol
Exact Mass452.04
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane
SMILESFc1c(F)c(F)c(B(OCc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C19H7BF10O/c21-10-8(11(22)15(26)18(29)14(10)25)20(31-6-7-4-2-1-3-5-7)9-12(23)16(27)19(30)17(28)13(9)24/h1-5H,6H2
InChIKeyBDCJLTYDNLRKBU-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.06
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane (CID 139164356) is bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane is Fc1c(F)c(F)c(B(OCc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane?
The InChIKey is BDCJLTYDNLRKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7BF10O/c21-10-8(11(22)15(26)18(29)14(10)25)20(31-6-7-4-2-1-3-5-7)9-12(23)16(27)19(30)17(28)13(9)24/h1-5H,6H2.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane?
bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane has a molecular weight of 452.06 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyborane is sourced from PubChem (CID 139164356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).