cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium

C29H34O3P+ — CID 175171362

IUPACcumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1C(=O)[P+](=O)C(=O)c1ccccc1C(C)C
InChIInChI=1S/C20H22O3P.C9H12/c1-13(2)15-9-5-7-11-17(15)19(21)24(23)20(22)18-12-8-6-10-16(18)14(3)4;1-8(2)9-6-4-3-5-7-9/h5-14H,1-4H3;3-8H,1-2H3/q+1;
InChIKeyVTUQPVIFIDFEQA-UHFFFAOYSA-N
MW461.56 g/mol
LogP8.55
Rot. Bonds7

About cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium

cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium (PubChem CID 175171362) has the molecular formula C29H34O3P+ and a molecular weight of 461.56 g/mol. Its IUPAC name is cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium.

Molecular Properties

Compound Namecumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium
PubChem CID175171362
Molecular FormulaC29H34O3P+
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namecumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1C(=O)[P+](=O)C(=O)c1ccccc1C(C)C
InChIInChI=1S/C20H22O3P.C9H12/c1-13(2)15-9-5-7-11-17(15)19(21)24(23)20(22)18-12-8-6-10-16(18)14(3)4;1-8(2)9-6-4-3-5-7-9/h5-14H,1-4H3;3-8H,1-2H3/q+1;
InChIKeyVTUQPVIFIDFEQA-UHFFFAOYSA-N
XLogP8.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzene;cumene
CID 157215889
cumene
CID 161227923
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CID 123508933
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494
bis(carbamothioic S-acid);cumene
CID 87644989
cumene;zinc
CID 159490121
cumene;2-methylpropane
CID 90828344
cumene;ethane
CID 54306132
CID 87136222
CID 87136222

Frequently Asked Questions

What is the IUPAC name of cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium?
The IUPAC name of cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium (CID 175171362) is cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium.
What is the SMILES notation for cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium?
The canonical SMILES for cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium is CC(C)c1ccccc1.CC(C)c1ccccc1C(=O)[P+](=O)C(=O)c1ccccc1C(C)C.
What is the InChIKey of cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium?
The InChIKey is VTUQPVIFIDFEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3P.C9H12/c1-13(2)15-9-5-7-11-17(15)19(21)24(23)20(22)18-12-8-6-10-16(18)14(3)4;1-8(2)9-6-4-3-5-7-9/h5-14H,1-4H3;3-8H,1-2H3/q+1;.
What are the key properties of cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium?
cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium has a molecular weight of 461.56 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;oxo-bis(2-propan-2-ylbenzoyl)phosphanium is sourced from PubChem (CID 175171362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).