tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide

C52H48BP — CID 87662093

IUPACtetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide
SMILESCc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28P.C24H20B/c1-21-5-13-25(14-6-21)29(26-15-7-22(2)8-16-26,27-17-9-23(3)10-18-27)28-19-11-24(4)12-20-28;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h5-20H,1-4H3;1-20H/q+1;-1
InChIKeyMTSSJYSFUPUTKR-UHFFFAOYSA-N
MW714.74 g/mol
LogP8.60
Rot. Bonds8

About tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide

tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide (PubChem CID 87662093) has the molecular formula C52H48BP and a molecular weight of 714.74 g/mol. Its IUPAC name is tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide.

Molecular Properties

Compound Nametetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide
PubChem CID87662093
Molecular FormulaC52H48BP
Molecular Weight714.74 g/mol
Exact Mass714.36
IUPAC Nametetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide
SMILESCc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28P.C24H20B/c1-21-5-13-25(14-6-21)29(26-15-7-22(2)8-16-26,27-17-9-23(3)10-18-27)28-19-11-24(4)12-20-28;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h5-20H,1-4H3;1-20H/q+1;-1
InChIKeyMTSSJYSFUPUTKR-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.74
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(4-methylphenyl)phosphanium bromide
CID 18356132
4-methylbenzenediazonium;tetraphenylboranuide
CID 10836747
tris(tetrakis(4-methylphenyl)phosphanium);borate
CID 160602527
[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-triphenylphosphanium
CID 58231993
tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide
CID 22058921
methanamine;tetraphenylboranuide
CID 175835863
dimethylphosphanium;tetraphenylboranuide
CID 174900648
calcium;tetraphenylboranuide;iodide
CID 23136649
CID 174934257
CID 174934257
benzene;bis(1,4-xylene)
CID 159472747
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
hydroxyazanium;tetraphenylboranuide
CID 171792531

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide?
The IUPAC name of tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide (CID 87662093) is tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide.
What is the SMILES notation for tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide?
The canonical SMILES for tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide is Cc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide?
The InChIKey is MTSSJYSFUPUTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28P.C24H20B/c1-21-5-13-25(14-6-21)29(26-15-7-22(2)8-16-26,27-17-9-23(3)10-18-27)28-19-11-24(4)12-20-28;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h5-20H,1-4H3;1-20H/q+1;-1.
What are the key properties of tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide?
tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide has a molecular weight of 714.74 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylphenyl)phosphanium;tetraphenylboranuide is sourced from PubChem (CID 87662093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).