tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide

C56H48BO4P — CID 22058921

IUPACtetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide
SMILESCc1ccc(C(=O)[P+](C(=O)c2ccc(C)cc2)(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28O4P.C24H20B/c1-21-5-13-25(14-6-21)29(33)37(30(34)26-15-7-22(2)8-16-26,31(35)27-17-9-23(3)10-18-27)32(36)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
InChIKeyUNQQABCXUQNEKP-UHFFFAOYSA-N
MW826.78 g/mol
LogP10.66
Rot. Bonds12

About tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide

tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide (PubChem CID 22058921) has the molecular formula C56H48BO4P and a molecular weight of 826.78 g/mol. Its IUPAC name is tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide.

Molecular Properties

Compound Nametetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide
PubChem CID22058921
Molecular FormulaC56H48BO4P
Molecular Weight826.78 g/mol
Exact Mass826.34
IUPAC Nametetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide
SMILESCc1ccc(C(=O)[P+](C(=O)c2ccc(C)cc2)(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28O4P.C24H20B/c1-21-5-13-25(14-6-21)29(33)37(30(34)26-15-7-22(2)8-16-26,31(35)27-17-9-23(3)10-18-27)32(36)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
InChIKeyUNQQABCXUQNEKP-UHFFFAOYSA-N
XLogP10.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.78
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide?
The IUPAC name of tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide (CID 22058921) is tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide.
What is the SMILES notation for tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide?
The canonical SMILES for tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide is Cc1ccc(C(=O)[P+](C(=O)c2ccc(C)cc2)(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide?
The InChIKey is UNQQABCXUQNEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O4P.C24H20B/c1-21-5-13-25(14-6-21)29(33)37(30(34)26-15-7-22(2)8-16-26,31(35)27-17-9-23(3)10-18-27)32(36)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-methylbenzoyl)phosphanium;tetraphenylboranuide?
tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide has a molecular weight of 826.78 g/mol, XLogP of 10.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylbenzoyl)phosphanium;tetraphenylboranuide is sourced from PubChem (CID 22058921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).