bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid

C54H40BF5O3P2S2 — CID 172772718

IUPACbis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid
SMILESOB(O)Oc1c(F)c(F)c(F)c(F)c1F.c1ccc(Sc2ccc(P(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc(P(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/2C24H19PS.C6H2BF5O3/c2*1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)22-16-18-24(19-17-22)26-23-14-8-3-9-15-23;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*1-19H;13-14H
InChIKeyNEGNGGOAMNSRKC-UHFFFAOYSA-N
MW968.80 g/mol
LogP11.92
Rot. Bonds12

About bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid

bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid (PubChem CID 172772718) has the molecular formula C54H40BF5O3P2S2 and a molecular weight of 968.80 g/mol. Its IUPAC name is bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid.

Molecular Properties

Compound Namebis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid
PubChem CID172772718
Molecular FormulaC54H40BF5O3P2S2
Molecular Weight968.80 g/mol
Exact Mass968.19
IUPAC Namebis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid
SMILESOB(O)Oc1c(F)c(F)c(F)c(F)c1F.c1ccc(Sc2ccc(P(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc(P(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/2C24H19PS.C6H2BF5O3/c2*1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)22-16-18-24(19-17-22)26-23-14-8-3-9-15-23;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*1-19H;13-14H
InChIKeyNEGNGGOAMNSRKC-UHFFFAOYSA-N
XLogP11.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.80
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The IUPAC name of bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid (CID 172772718) is bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid.
What is the SMILES notation for bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The canonical SMILES for bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid is OB(O)Oc1c(F)c(F)c(F)c(F)c1F.c1ccc(Sc2ccc(P(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc(P(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The InChIKey is NEGNGGOAMNSRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19PS.C6H2BF5O3/c2*1-4-10-20(11-5-1)25(21-12-6-2-7-13-21)22-16-18-24(19-17-22)26-23-14-8-3-9-15-23;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h2*1-19H;13-14H.
What are the key properties of bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid?
bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid has a molecular weight of 968.80 g/mol, XLogP of 11.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenyl-(4-phenylsulfanylphenyl)phosphane);(2,3,4,5,6-pentafluorophenoxy)boronic acid is sourced from PubChem (CID 172772718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).