[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate

C66H41BF6N6O5P2 — CID 139734312

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
SMILESN#Cc1ccc(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C66H41BF6N6O5P2/c68-65(69,70)54-35-55(66(71,72)73)37-56(36-54)82-67(83-85(57-23-11-46(38-74)12-24-57,58-25-13-47(39-75)14-26-58,59-27-15-48(40-76)16-28-59)44-63(80)52-7-3-1-4-8-52)84-86(60-29-17-49(41-77)18-30-60,61-31-19-50(42-78)20-32-61,62-33-21-51(43-79)22-34-62)45-64(81)53-9-5-2-6-10-53/h1-37H,44-45H2
InChIKeyQDIRSPNZHNYBBC-UHFFFAOYSA-N
MW1184.84 g/mol
LogP12.01
Rot. Bonds18

About [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate

[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate (PubChem CID 139734312) has the molecular formula C66H41BF6N6O5P2 and a molecular weight of 1184.84 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
PubChem CID139734312
Molecular FormulaC66H41BF6N6O5P2
Molecular Weight1184.84 g/mol
Exact Mass1184.26
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
SMILESN#Cc1ccc(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C66H41BF6N6O5P2/c68-65(69,70)54-35-55(66(71,72)73)37-56(36-54)82-67(83-85(57-23-11-46(38-74)12-24-57,58-25-13-47(39-75)14-26-58,59-27-15-48(40-76)16-28-59)44-63(80)52-7-3-1-4-8-52)84-86(60-29-17-49(41-77)18-30-60,61-31-19-50(42-78)20-32-61,62-33-21-51(43-79)22-34-62)45-64(81)53-9-5-2-6-10-53/h1-37H,44-45H2
InChIKeyQDIRSPNZHNYBBC-UHFFFAOYSA-N
XLogP12.01
TPSA204.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.84
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734545
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-octadecoxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734862
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(3-methylsulfinylphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734354
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424
bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734737
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[(3-acetylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734350
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
[3,5-bis(trifluoromethyl)phenyl] bis[triphenyl-[(4-propylphenyl)methyl]-λ5-phosphanyl] borate
CID 139734356

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate (CID 139734312) is [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate is N#Cc1ccc(P(CC(=O)c2ccccc2)(OB(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OP(CC(=O)c2ccccc2)(c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate?
The InChIKey is QDIRSPNZHNYBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41BF6N6O5P2/c68-65(69,70)54-35-55(66(71,72)73)37-56(36-54)82-67(83-85(57-23-11-46(38-74)12-24-57,58-25-13-47(39-75)14-26-58,59-27-15-48(40-76)16-28-59)44-63(80)52-7-3-1-4-8-52)84-86(60-29-17-49(41-77)18-30-60,61-31-19-50(42-78)20-32-61,62-33-21-51(43-79)22-34-62)45-64(81)53-9-5-2-6-10-53/h1-37H,44-45H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate?
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate has a molecular weight of 1184.84 g/mol, XLogP of 12.01, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate is sourced from PubChem (CID 139734312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).