[chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane

C22H21Cl4NO2P2 — CID 98160875

IUPAC[chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane
SMILESCC(C)(O[P@](=O)(Cl)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H21Cl4NO2P2/c1-21(2,22(23,24)25)29-31(26,28)27-30(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3/t31-/m1/s1
InChIKeyZKUJQVGFURVFPU-WJOKGBTCSA-N
MW535.18 g/mol
LogP7.68
Rot. Bonds6

About [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane

[chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane (PubChem CID 98160875) has the molecular formula C22H21Cl4NO2P2 and a molecular weight of 535.18 g/mol. Its IUPAC name is [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name[chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane
PubChem CID98160875
Molecular FormulaC22H21Cl4NO2P2
Molecular Weight535.18 g/mol
Exact Mass532.98
IUPAC Name[chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane
SMILESCC(C)(O[P@](=O)(Cl)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H21Cl4NO2P2/c1-21(2,22(23,24)25)29-31(26,28)27-30(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3/t31-/m1/s1
InChIKeyZKUJQVGFURVFPU-WJOKGBTCSA-N
XLogP7.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.18
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-chloro-1-[(triphenyl-λ5-phosphanylidene)amino]ethyl]imino-triphenyl-λ5-phosphane
CID 170059377
1-[(1-amino-1-chloroethyl)-phenylphosphoryl]-1-chloroethanamine
CID 168876205
methoxymethane;[methyl(phenyl)phosphoryl]benzene
CID 90840778
phenyl(trichloromethoxy)phosphinic acid
CID 88763731
[chloro(methoxy)phosphoryl]benzene;phosphoryl trichloride
CID 174937208
ethane;methane;[methyl(phenyl)phosphoryl]benzene
CID 162150444
[chloro(phenyl)phosphoryl]benzene;phosphoryl trichloride
CID 174876703
[tert-butyl(methyl)phosphoryl]benzene
CID 12568653
[tert-butyl(methyl)phosphoryl]benzene
CID 12568654
2,2-dimethylpropoxy(phenyl)phosphinic acid
CID 54533084
N-[chloro(phenyl)phosphoryl]-N-methylaniline
CID 13317612
[chloro(diphenyl)-λ5-phosphanylidene]-ditert-butylphosphoryl-oxidophosphanium
CID 102003483

Frequently Asked Questions

What is the IUPAC name of [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane?
The IUPAC name of [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane (CID 98160875) is [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane.
What is the SMILES notation for [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane?
The canonical SMILES for [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane is CC(C)(O[P@](=O)(Cl)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane?
The InChIKey is ZKUJQVGFURVFPU-WJOKGBTCSA-N. The full InChI is InChI=1S/C22H21Cl4NO2P2/c1-21(2,22(23,24)25)29-31(26,28)27-30(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3/t31-/m1/s1.
What are the key properties of [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane?
[chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane has a molecular weight of 535.18 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-(1,1,1-trichloro-2-methylpropan-2-yl)oxyphosphoryl]imino-triphenyl-λ5-phosphane is sourced from PubChem (CID 98160875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).