[bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium

C39H55O2P2+ — CID 154081538

IUPAC[bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C([PH+]=O)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2CCCP2(=O)c2ccccc2)c1
InChIInChI=1S/C39H54O2P2/c1-35(2,3)27-21-28(36(4,5)6)24-31(23-27)39(42-40,34-19-16-20-43(34,41)33-17-14-13-15-18-33)32-25-29(37(7,8)9)22-30(26-32)38(10,11)12/h13-15,17-18,21-26,34H,16,19-20H2,1-12H3/p+1
InChIKeyHJUASOZQMVWUMG-UHFFFAOYSA-O
MW617.82 g/mol
LogP11.00
Rot. Bonds5

About [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium

[bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium (PubChem CID 154081538) has the molecular formula C39H55O2P2+ and a molecular weight of 617.82 g/mol. Its IUPAC name is [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium.

Molecular Properties

Compound Name[bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium
PubChem CID154081538
Molecular FormulaC39H55O2P2+
Molecular Weight617.82 g/mol
Exact Mass617.37
IUPAC Name[bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(C([PH+]=O)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2CCCP2(=O)c2ccccc2)c1
InChIInChI=1S/C39H54O2P2/c1-35(2,3)27-21-28(36(4,5)6)24-31(23-27)39(42-40,34-19-16-20-43(34,41)33-17-14-13-15-18-33)32-25-29(37(7,8)9)22-30(26-32)38(10,11)12/h13-15,17-18,21-26,34H,16,19-20H2,1-12H3/p+1
InChIKeyHJUASOZQMVWUMG-UHFFFAOYSA-O
XLogP11.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-(2-diphenylphosphorylpropan-2-yl)-1-phenyl-1λ5-phospholane 1-oxide
CID 91380508
2-[(2R)-1-oxo-1-phenyl-1λ5-phospholan-2-yl]ethanol
CID 59127796
ethyl 2-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)acetate
CID 68526810
diphenylphosphinous acid;(1R,2R)-2-(2-diphenylphosphorylpropan-2-yl)-1-phenyl-1λ5-phospholane 1-oxide;methane;2-[(1R,2S)-1-oxo-1-phenyl-1λ5-phospholan-2-yl]propan-2-yl-diphenylphosphane;(1S)-1-phenyl-2-propan-2-ylidene-1λ5-phospholane 1-oxide
CID 160510320
(2S,3R)-2-bromo-1-oxo-1-phenyl-1λ5-phospholan-3-ol
CID 102301474
bicyclo[2.2.0]hexane;tert-butylbenzene
CID 174393348
tert-butylbenzene;methanamine;7-thiabicyclo[4.1.0]heptane
CID 174813455
2-[1-(2-phenylpropan-2-yl)cyclohexyl]propan-2-ylbenzene
CID 175137284
3-phenyl-3λ5-phosphatricyclo[5.2.1.02,6]decane 3-oxide
CID 142765666
3-[2-(1-oxo-1-phenyl-1λ5-phospholan-3-yl)ethyl]-1-phenyl-1λ5-phospholane 1-oxide
CID 132561705
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
(1R,2R,3R)-2-amino-3-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-ol
CID 15870159

Frequently Asked Questions

What is the IUPAC name of [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium?
The IUPAC name of [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium (CID 154081538) is [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium.
What is the SMILES notation for [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium?
The canonical SMILES for [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium is CC(C)(C)c1cc(C(C)(C)C)cc(C([PH+]=O)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2CCCP2(=O)c2ccccc2)c1.
What is the InChIKey of [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium?
The InChIKey is HJUASOZQMVWUMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H54O2P2/c1-35(2,3)27-21-28(36(4,5)6)24-31(23-27)39(42-40,34-19-16-20-43(34,41)33-17-14-13-15-18-33)32-25-29(37(7,8)9)22-30(26-32)38(10,11)12/h13-15,17-18,21-26,34H,16,19-20H2,1-12H3/p+1.
What are the key properties of [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium?
[bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium has a molecular weight of 617.82 g/mol, XLogP of 11.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3,5-ditert-butylphenyl)-(1-oxo-1-phenyl-1λ5-phospholan-2-yl)methyl]-oxophosphanium is sourced from PubChem (CID 154081538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).