bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate

C49H36BF12O3P — CID 140514550

IUPACbis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate
SMILESCc1cccc(P(c2cccc(C)c2)(c2cccc(C)c2)(c2cccc(C(F)(F)F)c2)c2c(OB(Oc3cccc(C(F)(F)F)c3)Oc3cccc(C(F)(F)F)c3)cccc2C(F)(F)F)c1
InChIInChI=1S/C49H36BF12O3P/c1-31-11-4-19-39(25-31)66(40-20-5-12-32(2)26-40,41-21-6-13-33(3)27-41,42-22-9-16-36(30-42)48(57,58)59)45-43(49(60,61)62)23-10-24-44(45)65-50(63-37-17-7-14-34(28-37)46(51,52)53)64-38-18-8-15-35(29-38)47(54,55)56/h4-30H,1-3H3
InChIKeyRANLEEUKUCOXNA-UHFFFAOYSA-N
MW942.59 g/mol
LogP12.69
Rot. Bonds11

About bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate

bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate (PubChem CID 140514550) has the molecular formula C49H36BF12O3P and a molecular weight of 942.59 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate
PubChem CID140514550
Molecular FormulaC49H36BF12O3P
Molecular Weight942.59 g/mol
Exact Mass942.23
IUPAC Namebis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate
SMILESCc1cccc(P(c2cccc(C)c2)(c2cccc(C)c2)(c2cccc(C(F)(F)F)c2)c2c(OB(Oc3cccc(C(F)(F)F)c3)Oc3cccc(C(F)(F)F)c3)cccc2C(F)(F)F)c1
InChIInChI=1S/C49H36BF12O3P/c1-31-11-4-19-39(25-31)66(40-20-5-12-32(2)26-40,41-21-6-13-33(3)27-41,42-22-9-16-36(30-42)48(57,58)59)45-43(49(60,61)62)23-10-24-44(45)65-50(63-37-17-7-14-34(28-37)46(51,52)53)64-38-18-8-15-35(29-38)47(54,55)56/h4-30H,1-3H3
InChIKeyRANLEEUKUCOXNA-UHFFFAOYSA-N
XLogP12.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.59
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
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[1-bis[3-(trifluoromethyl)phenoxy]boranyloxycyclooctyl]methyl-trimethylazanium
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1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate
CID 158892843
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
CID 139734356
[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate
CID 139734612
2-methoxy-4-methyl-1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethoxy]benzene
CID 2284300
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832

Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate?
The IUPAC name of bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate (CID 140514550) is bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate.
What is the SMILES notation for bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate?
The canonical SMILES for bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate is Cc1cccc(P(c2cccc(C)c2)(c2cccc(C)c2)(c2cccc(C(F)(F)F)c2)c2c(OB(Oc3cccc(C(F)(F)F)c3)Oc3cccc(C(F)(F)F)c3)cccc2C(F)(F)F)c1.
What is the InChIKey of bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate?
The InChIKey is RANLEEUKUCOXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36BF12O3P/c1-31-11-4-19-39(25-31)66(40-20-5-12-32(2)26-40,41-21-6-13-33(3)27-41,42-22-9-16-36(30-42)48(57,58)59)45-43(49(60,61)62)23-10-24-44(45)65-50(63-37-17-7-14-34(28-37)46(51,52)53)64-38-18-8-15-35(29-38)47(54,55)56/h4-30H,1-3H3.
What are the key properties of bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate?
bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate has a molecular weight of 942.59 g/mol, XLogP of 12.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)phenyl] [3-(trifluoromethyl)-2-[tris(3-methylphenyl)-[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]phenyl] borate is sourced from PubChem (CID 140514550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).