[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate

C72H71BF6O5P2 — CID 139734758

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
SMILESCc1ccc(C)c(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2cc(C)ccc2C)(c2cc(C)ccc2C)c2cc(C)ccc2C)(c2cc(C)ccc2C)c2cc(C)ccc2C)c1
InChIInChI=1S/C72H71BF6O5P2/c1-46-23-29-52(7)65(35-46)85(66-36-47(2)24-30-53(66)8,67-37-48(3)25-31-54(67)9,44-63(80)58-19-15-13-16-20-58)83-73(82-62-42-60(71(74,75)76)41-61(43-62)72(77,78)79)84-86(68-38-49(4)26-32-55(68)10,69-39-50(5)27-33-56(69)11,70-40-51(6)28-34-57(70)12)45-64(81)59-21-17-14-18-22-59/h13-43H,44-45H2,1-12H3
InChIKeySIGLMZAMVJEPHC-UHFFFAOYSA-N
MW1203.10 g/mol
LogP16.48
Rot. Bonds18

About [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate (PubChem CID 139734758) has the molecular formula C72H71BF6O5P2 and a molecular weight of 1203.10 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
PubChem CID139734758
Molecular FormulaC72H71BF6O5P2
Molecular Weight1203.10 g/mol
Exact Mass1202.48
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
SMILESCc1ccc(C)c(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2cc(C)ccc2C)(c2cc(C)ccc2C)c2cc(C)ccc2C)(c2cc(C)ccc2C)c2cc(C)ccc2C)c1
InChIInChI=1S/C72H71BF6O5P2/c1-46-23-29-52(7)65(35-46)85(66-36-47(2)24-30-53(66)8,67-37-48(3)25-31-54(67)9,44-63(80)58-19-15-13-16-20-58)83-73(82-62-42-60(71(74,75)76)41-61(43-62)72(77,78)79)84-86(68-38-49(4)26-32-55(68)10,69-39-50(5)27-33-56(69)11,70-40-51(6)28-34-57(70)12)45-64(81)59-21-17-14-18-22-59/h13-43H,44-45H2,1-12H3
InChIKeySIGLMZAMVJEPHC-UHFFFAOYSA-N
XLogP16.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.10
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734331
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734312
[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734545
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734354
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734862
bis[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734350
dimethyl 2-[1-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]propan-2-ylidene]propanedioate
CID 139734812
bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734737
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)
CID 160713573
dihexyl 2-[2-[[[3,5-bis(trifluoromethyl)phenoxy]-[(4-hexoxy-3-hexoxycarbonyl-4-oxo-2-phenylbut-2-enyl)-triphenyl-λ5-phosphanyl]oxyboranyl]oxy-triphenyl-λ5-phosphanyl]-1-phenylethylidene]propanedioate
CID 139734911
[3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate
CID 139734280

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate (CID 139734758) is [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate is Cc1ccc(C)c(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2cc(C)ccc2C)(c2cc(C)ccc2C)c2cc(C)ccc2C)(c2cc(C)ccc2C)c2cc(C)ccc2C)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate?
The InChIKey is SIGLMZAMVJEPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H71BF6O5P2/c1-46-23-29-52(7)65(35-46)85(66-36-47(2)24-30-53(66)8,67-37-48(3)25-31-54(67)9,44-63(80)58-19-15-13-16-20-58)83-73(82-62-42-60(71(74,75)76)41-61(43-62)72(77,78)79)84-86(68-38-49(4)26-32-55(68)10,69-39-50(5)27-33-56(69)11,70-40-51(6)28-34-57(70)12)45-64(81)59-21-17-14-18-22-59/h13-43H,44-45H2,1-12H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate has a molecular weight of 1203.10 g/mol, XLogP of 16.48, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).