[2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide

C33H31BF15P — CID 139107507

IUPAC[2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide
SMILESCCC(CC)=C(c1c(F)c(F)c(F)c(F)c1F)[B@-](F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c([P+](C(C)C)(C(C)C)C(C)C)c(F)c1F
InChIInChI=1S/C33H31BF15P/c1-9-14(10-2)16(15-19(35)25(41)29(45)26(42)20(15)36)34(49,17-21(37)27(43)30(46)28(44)22(17)38)18-23(39)31(47)33(32(48)24(18)40)50(11(3)4,12(5)6)13(7)8/h11-13H,9-10H2,1-8H3/t34-/m0/s1
InChIKeyFMNNQASWYCUWNV-UMSFTDKQSA-N
MW754.37 g/mol
LogP10.34
Rot. Bonds10

About [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide

[2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide (PubChem CID 139107507) has the molecular formula C33H31BF15P and a molecular weight of 754.37 g/mol. Its IUPAC name is [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide.

Molecular Properties

Compound Name[2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide
PubChem CID139107507
Molecular FormulaC33H31BF15P
Molecular Weight754.37 g/mol
Exact Mass754.20
IUPAC Name[2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide
SMILESCCC(CC)=C(c1c(F)c(F)c(F)c(F)c1F)[B@-](F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c([P+](C(C)C)(C(C)C)C(C)C)c(F)c1F
InChIInChI=1S/C33H31BF15P/c1-9-14(10-2)16(15-19(35)25(41)29(45)26(42)20(15)36)34(49,17-21(37)27(43)30(46)28(44)22(17)38)18-23(39)31(47)33(32(48)24(18)40)50(11(3)4,12(5)6)13(7)8/h11-13H,9-10H2,1-8H3/t34-/m0/s1
InChIKeyFMNNQASWYCUWNV-UMSFTDKQSA-N
XLogP10.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.37
LogP ≤ 510.34
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide?
The IUPAC name of [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide (CID 139107507) is [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide.
What is the SMILES notation for [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide?
The canonical SMILES for [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide is CCC(CC)=C(c1c(F)c(F)c(F)c(F)c1F)[B@-](F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c([P+](C(C)C)(C(C)C)C(C)C)c(F)c1F.
What is the InChIKey of [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide?
The InChIKey is FMNNQASWYCUWNV-UMSFTDKQSA-N. The full InChI is InChI=1S/C33H31BF15P/c1-9-14(10-2)16(15-19(35)25(41)29(45)26(42)20(15)36)34(49,17-21(37)27(43)30(46)28(44)22(17)38)18-23(39)31(47)33(32(48)24(18)40)50(11(3)4,12(5)6)13(7)8/h11-13H,9-10H2,1-8H3/t34-/m0/s1.
What are the key properties of [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide?
[2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide has a molecular weight of 754.37 g/mol, XLogP of 10.34, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-1-(2,3,4,5,6-pentafluorophenyl)but-1-enyl]-fluoro-(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-tri(propan-2-yl)phosphaniumylphenyl]boranuide is sourced from PubChem (CID 139107507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).