[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate

C60H41BBr6F6O5P2 — CID 139734260

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1c(Br)cc(Br)cc1Br)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C60H41BBr6F6O5P2/c62-42-34-51(64)57(52(65)35-42)55(74)38-79(45-19-7-1-8-20-45,46-21-9-2-10-22-46,47-23-11-3-12-24-47)77-61(76-44-32-40(59(68,69)70)31-41(33-44)60(71,72)73)78-80(48-25-13-4-14-26-48,49-27-15-5-16-28-49,50-29-17-6-18-30-50)39-56(75)58-53(66)36-43(63)37-54(58)67/h1-37H,38-39H2
InChIKeyDUTMCJHEVGDWKR-UHFFFAOYSA-N
MW1508.15 g/mol
LogP17.35
Rot. Bonds18

About [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734260) has the molecular formula C60H41BBr6F6O5P2 and a molecular weight of 1508.15 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
PubChem CID139734260
Molecular FormulaC60H41BBr6F6O5P2
Molecular Weight1508.15 g/mol
Exact Mass1501.75
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1c(Br)cc(Br)cc1Br)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C60H41BBr6F6O5P2/c62-42-34-51(64)57(52(65)35-42)55(74)38-79(45-19-7-1-8-20-45,46-21-9-2-10-22-46,47-23-11-3-12-24-47)77-61(76-44-32-40(59(68,69)70)31-41(33-44)60(71,72)73)78-80(48-25-13-4-14-26-48,49-27-15-5-16-28-49,50-29-17-6-18-30-50)39-56(75)58-53(66)36-43(63)37-54(58)67/h1-37H,38-39H2
InChIKeyDUTMCJHEVGDWKR-UHFFFAOYSA-N
XLogP17.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001508.15
LogP ≤ 517.35
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'}

Analyze [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate (CID 139734260) is [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate is O=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1c(Br)cc(Br)cc1Br)(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate?
The InChIKey is DUTMCJHEVGDWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BBr6F6O5P2/c62-42-34-51(64)57(52(65)35-42)55(74)38-79(45-19-7-1-8-20-45,46-21-9-2-10-22-46,47-23-11-3-12-24-47)77-61(76-44-32-40(59(68,69)70)31-41(33-44)60(71,72)73)78-80(48-25-13-4-14-26-48,49-27-15-5-16-28-49,50-29-17-6-18-30-50)39-56(75)58-53(66)36-43(63)37-54(58)67/h1-37H,38-39H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1508.15 g/mol, XLogP of 17.35, 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[[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).