tris(tetrakis(4-methylphenyl)phosphanium);borate

C84H84BO3P3 — CID 160602527

IUPACtris(tetrakis(4-methylphenyl)phosphanium);borate
SMILESCc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[O-]B([O-])[O-]
InChIInChI=1S/3C28H28P.BO3/c3*1-21-5-13-25(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;2-1(3)4/h3*5-20H,1-4H3;/q3*+1;-3
InChIKeyRELVPPRWBKUYDY-UHFFFAOYSA-N
MW1245.33 g/mol
LogP12.67
Rot. Bonds12

About tris(tetrakis(4-methylphenyl)phosphanium);borate

tris(tetrakis(4-methylphenyl)phosphanium);borate (PubChem CID 160602527) has the molecular formula C84H84BO3P3 and a molecular weight of 1245.33 g/mol. Its IUPAC name is tris(tetrakis(4-methylphenyl)phosphanium);borate.

Molecular Properties

Compound Nametris(tetrakis(4-methylphenyl)phosphanium);borate
PubChem CID160602527
Molecular FormulaC84H84BO3P3
Molecular Weight1245.33 g/mol
Exact Mass1244.57
IUPAC Nametris(tetrakis(4-methylphenyl)phosphanium);borate
SMILESCc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[O-]B([O-])[O-]
InChIInChI=1S/3C28H28P.BO3/c3*1-21-5-13-25(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;2-1(3)4/h3*5-20H,1-4H3;/q3*+1;-3
InChIKeyRELVPPRWBKUYDY-UHFFFAOYSA-N
XLogP12.67
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.33
LogP ≤ 512.67
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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Frequently Asked Questions

What is the IUPAC name of tris(tetrakis(4-methylphenyl)phosphanium);borate?
The IUPAC name of tris(tetrakis(4-methylphenyl)phosphanium);borate (CID 160602527) is tris(tetrakis(4-methylphenyl)phosphanium);borate.
What is the SMILES notation for tris(tetrakis(4-methylphenyl)phosphanium);borate?
The canonical SMILES for tris(tetrakis(4-methylphenyl)phosphanium);borate is Cc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[O-]B([O-])[O-].
What is the InChIKey of tris(tetrakis(4-methylphenyl)phosphanium);borate?
The InChIKey is RELVPPRWBKUYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H28P.BO3/c3*1-21-5-13-25(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;2-1(3)4/h3*5-20H,1-4H3;/q3*+1;-3.
What are the key properties of tris(tetrakis(4-methylphenyl)phosphanium);borate?
tris(tetrakis(4-methylphenyl)phosphanium);borate has a molecular weight of 1245.33 g/mol, XLogP of 12.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tetrakis(4-methylphenyl)phosphanium);borate is sourced from PubChem (CID 160602527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).