2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide

C39H34BF10OP — CID 101457930

IUPAC2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide
SMILESCc1cc(C)c([PH+](CC[B-](OCc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C39H33BF10OP/c1-19-14-21(3)38(22(4)15-19)52(39-23(5)16-20(2)17-24(39)6)13-12-40(51-18-25-10-8-7-9-11-25,26-28(41)32(45)36(49)33(46)29(26)42)27-30(43)34(47)37(50)35(48)31(27)44/h7-11,14-17H,12-13,18H2,1-6H3/q-1/p+1
InChIKeyQUMTYAILQOGULP-UHFFFAOYSA-O
MW750.47 g/mol
LogP9.07
Rot. Bonds10

About 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide

2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide (PubChem CID 101457930) has the molecular formula C39H34BF10OP and a molecular weight of 750.47 g/mol. Its IUPAC name is 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide.

Molecular Properties

Compound Name2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide
PubChem CID101457930
Molecular FormulaC39H34BF10OP
Molecular Weight750.47 g/mol
Exact Mass750.23
IUPAC Name2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide
SMILESCc1cc(C)c([PH+](CC[B-](OCc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C39H33BF10OP/c1-19-14-21(3)38(22(4)15-19)52(39-23(5)16-20(2)17-24(39)6)13-12-40(51-18-25-10-8-7-9-11-25,26-28(41)32(45)36(49)33(46)29(26)42)27-30(43)34(47)37(50)35(48)31(27)44/h7-11,14-17H,12-13,18H2,1-6H3/q-1/p+1
InChIKeyQUMTYAILQOGULP-UHFFFAOYSA-O
XLogP9.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.47
LogP ≤ 59.07
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide?
The IUPAC name of 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide (CID 101457930) is 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide.
What is the SMILES notation for 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide?
The canonical SMILES for 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide is Cc1cc(C)c([PH+](CC[B-](OCc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide?
The InChIKey is QUMTYAILQOGULP-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H33BF10OP/c1-19-14-21(3)38(22(4)15-19)52(39-23(5)16-20(2)17-24(39)6)13-12-40(51-18-25-10-8-7-9-11-25,26-28(41)32(45)36(49)33(46)29(26)42)27-30(43)34(47)37(50)35(48)31(27)44/h7-11,14-17H,12-13,18H2,1-6H3/q-1/p+1.
What are the key properties of 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide?
2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide has a molecular weight of 750.47 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(2,4,6-trimethylphenyl)phosphaniumylethyl-bis(2,3,4,5,6-pentafluorophenyl)-phenylmethoxyboranuide is sourced from PubChem (CID 101457930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).