tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide

C31H11BF15O- — CID 102345548

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2ccc(OCc3ccccc3)cc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C31H11BF15O/c33-17-14(18(34)24(40)29(45)23(17)39)32(15-19(35)25(41)30(46)26(42)20(15)36,16-21(37)27(43)31(47)28(44)22(16)38)12-6-8-13(9-7-12)48-10-11-4-2-1-3-5-11/h1-9H,10H2/q-1
InChIKeyQHGTWBVFHQZVIG-UHFFFAOYSA-N
MW695.21 g/mol
LogP6.73
Rot. Bonds7

About tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide

tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide (PubChem CID 102345548) has the molecular formula C31H11BF15O- and a molecular weight of 695.21 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide
PubChem CID102345548
Molecular FormulaC31H11BF15O-
Molecular Weight695.21 g/mol
Exact Mass695.07
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2ccc(OCc3ccccc3)cc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C31H11BF15O/c33-17-14(18(34)24(40)29(45)23(17)39)32(15-19(35)25(41)30(46)26(42)20(15)36,16-21(37)27(43)31(47)28(44)22(16)38)12-6-8-13(9-7-12)48-10-11-4-2-1-3-5-11/h1-9H,10H2/q-1
InChIKeyQHGTWBVFHQZVIG-UHFFFAOYSA-N
XLogP6.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.21
LogP ≤ 56.73
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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Related Compounds

trifluoro-[4-(phenoxymethyl)phenyl]boranuide
CID 140775679
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
sodium (2,3,4,5,6-pentafluorophenyl)-triphenylboranuide
CID 139835857
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
4-phenylmethoxybenzoyl fluoride
CID 154719359
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
tetramethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide
CID 11498397
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
4-phenylmethoxyaniline
CID 159966727
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
1-(4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 130577384

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide (CID 102345548) is tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide is Fc1c(F)c(F)c([B-](c2ccc(OCc3ccccc3)cc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide?
The InChIKey is QHGTWBVFHQZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H11BF15O/c33-17-14(18(34)24(40)29(45)23(17)39)32(15-19(35)25(41)30(46)26(42)20(15)36,16-21(37)27(43)31(47)28(44)22(16)38)12-6-8-13(9-7-12)48-10-11-4-2-1-3-5-11/h1-9H,10H2/q-1.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide has a molecular weight of 695.21 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide is sourced from PubChem (CID 102345548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).