tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide

C68H69BF15O3P — CID 139157507

IUPACtris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide
SMILESCC(C)(C)c1ccc(O[P+](Oc2ccc(C(C)(C)C)cc2C(C)(C)C)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)/C(=C/[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C68H69BF15O3P/c1-63(2,3)35-24-27-41(38(30-35)66(10,11)12)85-88(86-42-28-25-36(64(4,5)6)31-39(42)67(13,14)15,87-43-29-26-37(65(7,8)9)32-40(43)68(16,17)18)44(34-22-20-19-21-23-34)33-69(45-48(70)54(76)60(82)55(77)49(45)71,46-50(72)56(78)61(83)57(79)51(46)73)47-52(74)58(80)62(84)59(81)53(47)75/h19-33H,1-18H3/b44-33+
InChIKeyBAFWWEZPPQAHLZ-HCAAEISRSA-N
MW1261.05 g/mol
LogP19.61
Rot. Bonds12

About tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide

tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide (PubChem CID 139157507) has the molecular formula C68H69BF15O3P and a molecular weight of 1261.05 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide
PubChem CID139157507
Molecular FormulaC68H69BF15O3P
Molecular Weight1261.05 g/mol
Exact Mass1260.48
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide
SMILESCC(C)(C)c1ccc(O[P+](Oc2ccc(C(C)(C)C)cc2C(C)(C)C)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)/C(=C/[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C68H69BF15O3P/c1-63(2,3)35-24-27-41(38(30-35)66(10,11)12)85-88(86-42-28-25-36(64(4,5)6)31-39(42)67(13,14)15,87-43-29-26-37(65(7,8)9)32-40(43)68(16,17)18)44(34-22-20-19-21-23-34)33-69(45-48(70)54(76)60(82)55(77)49(45)71,46-50(72)56(78)61(83)57(79)51(46)73)47-52(74)58(80)62(84)59(81)53(47)75/h19-33H,1-18H3/b44-33+
InChIKeyBAFWWEZPPQAHLZ-HCAAEISRSA-N
XLogP19.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.05
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide with MolForge

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Related Compounds

2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
N-[3-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17234915
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropan-1-ol
CID 59544164
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
CID 91670409
2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 68995362
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane
CID 68913843

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide (CID 139157507) is tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide is CC(C)(C)c1ccc(O[P+](Oc2ccc(C(C)(C)C)cc2C(C)(C)C)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)/C(=C/[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide?
The InChIKey is BAFWWEZPPQAHLZ-HCAAEISRSA-N. The full InChI is InChI=1S/C68H69BF15O3P/c1-63(2,3)35-24-27-41(38(30-35)66(10,11)12)85-88(86-42-28-25-36(64(4,5)6)31-39(42)67(13,14)15,87-43-29-26-37(65(7,8)9)32-40(43)68(16,17)18)44(34-22-20-19-21-23-34)33-69(45-48(70)54(76)60(82)55(77)49(45)71,46-50(72)56(78)61(83)57(79)51(46)73)47-52(74)58(80)62(84)59(81)53(47)75/h19-33H,1-18H3/b44-33+.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide has a molecular weight of 1261.05 g/mol, XLogP of 19.61, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-[(E)-2-phenyl-2-tris(2,4-ditert-butylphenoxy)phosphaniumylethenyl]boranuide is sourced from PubChem (CID 139157507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).