[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate

C62H51BF6O7P2 — CID 139734269

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
SMILESCOc1cccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2cccc(OC)c2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C62H51BF6O7P2/c1-72-50-25-21-23-46(39-50)59(70)44-77(53-27-9-3-10-28-53,54-29-11-4-12-30-54,55-31-13-5-14-32-55)75-63(74-52-42-48(61(64,65)66)41-49(43-52)62(67,68)69)76-78(56-33-15-6-16-34-56,57-35-17-7-18-36-57,58-37-19-8-20-38-58)45-60(71)47-24-22-26-51(40-47)73-2/h3-43H,44-45H2,1-2H3
InChIKeyWGKZPIIQVCGRJQ-UHFFFAOYSA-N
MW1094.83 g/mol
LogP12.79
Rot. Bonds20

About [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (PubChem CID 139734269) has the molecular formula C62H51BF6O7P2 and a molecular weight of 1094.83 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
PubChem CID139734269
Molecular FormulaC62H51BF6O7P2
Molecular Weight1094.83 g/mol
Exact Mass1094.31
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
SMILESCOc1cccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2cccc(OC)c2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C62H51BF6O7P2/c1-72-50-25-21-23-46(39-50)59(70)44-77(53-27-9-3-10-28-53,54-29-11-4-12-30-54,55-31-13-5-14-32-55)75-63(74-52-42-48(61(64,65)66)41-49(43-52)62(67,68)69)76-78(56-33-15-6-16-34-56,57-35-17-7-18-36-57,58-37-19-8-20-38-58)45-60(71)47-24-22-26-51(40-47)73-2/h3-43H,44-45H2,1-2H3
InChIKeyWGKZPIIQVCGRJQ-UHFFFAOYSA-N
XLogP12.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.83
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate (CID 139734269) is [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is COc1cccc(C(=O)CP(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2cccc(OC)c2)(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
The InChIKey is WGKZPIIQVCGRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BF6O7P2/c1-72-50-25-21-23-46(39-50)59(70)44-77(53-27-9-3-10-28-53,54-29-11-4-12-30-54,55-31-13-5-14-32-55)75-63(74-52-42-48(61(64,65)66)41-49(43-52)62(67,68)69)76-78(56-33-15-6-16-34-56,57-35-17-7-18-36-57,58-37-19-8-20-38-58)45-60(71)47-24-22-26-51(40-47)73-2/h3-43H,44-45H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate has a molecular weight of 1094.83 g/mol, XLogP of 12.79, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).