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Showing NP-Card for dichloro(cyclohexyl)phosphane (NP0189457)

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Record Information
Version2.0
Created at2022-09-04 05:56:24 UTC
Updated at2022-09-04 05:56:24 UTC
NP-MRD IDNP0189457
Secondary Accession NumbersNone
Natural Product Identification
Common Namedichloro(cyclohexyl)phosphane
DescriptionCyclohexyldichlorophosphine belongs to the class of organic compounds known as alkylhalophosphines. These are organophosphorus compounds with the general formula RPX2 or R2PX (R=alkyl, X=halogen). dichloro(cyclohexyl)phosphane is found in Schisandra chinensis. Based on a literature review very few articles have been published on Cyclohexyldichlorophosphine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0189457 (dichloro(cyclohexyl)phosphane)


  Mrv1652309042207562D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for NP0189457 (dichloro(cyclohexyl)phosphane)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.0940   -1.0459    0.0026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -1.2705    0.4039 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -1.0029    2.5034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.0205   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -0.6174   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.9478   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.3894    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.8116    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    1.1199    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    0.4308   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    0.2071   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -1.4426   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -1.6448    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -1.3616   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.1130   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.2912    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -0.0766    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.7079    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.4062    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    1.9536   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
Download

3D SDF for NP0189457 (dichloro(cyclohexyl)phosphane)


  Mrv1652309042207562D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClP(Cl)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11Cl2P/c7-9(8)6-4-2-1-3-5-6/h6H,1-5H2

> <INCHI_KEY>
MJEQIIGWDHUZJW-UHFFFAOYSA-N

> <FORMULA>
C6H11Cl2P

> <MOLECULAR_WEIGHT>
185.03

> <EXACT_MASS>
183.9975428

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.336665923204166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dichloro(cyclohexyl)phosphane

> <JCHEM_LOGP>
3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.782772146326815

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.2665

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dichloro(cyclohexyl)phosphane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0189457 (dichloro(cyclohexyl)phosphane)

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PDB for NP0189457 (dichloro(cyclohexyl)phosphane)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1 Cl   UNK     0       0.000   4.620   0.000  0.00  0.00          Cl+0
HETATM    2  P   UNK     0       1.334   3.850   0.000  0.00  0.00           P+0
HETATM    3 Cl   UNK     0       2.667   4.620   0.000  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0189457 (dichloro(cyclohexyl)phosphane)
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SMILES for NP0189457 (dichloro(cyclohexyl)phosphane)
ClP(Cl)C1CCCCC1
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INCHI for NP0189457 (dichloro(cyclohexyl)phosphane)
InChI=1S/C6H11Cl2P/c7-9(8)6-4-2-1-3-5-6/h6H,1-5H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H11Cl2P
Average Mass185.0300 Da
Monoisotopic Mass183.99754 Da
IUPAC Namedichloro(cyclohexyl)phosphane
Traditional Namedichloro(cyclohexyl)phosphane
CAS Registry NumberNot Available
SMILES
ClP(Cl)C1CCCCC1
InChI Identifier
InChI=1S/C6H11Cl2P/c7-9(8)6-4-2-1-3-5-6/h6H,1-5H2
InChI KeyMJEQIIGWDHUZJW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Schisandra chinensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylhalophosphines. These are organophosphorus compounds with the general formula RPX2 or R2PX (R=alkyl, X=halogen).
KingdomOrganic compounds  
Super ClassOrganophosphorus compounds  
ClassAlkylhalophosphines  
Sub ClassNot Available
Direct ParentAlkylhalophosphines  
Alternative Parents
Substituents
  • Alkylhalophosphine
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.01ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.27 m³·mol⁻¹ChemAxon
Polarizability17.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID484964  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound557869  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]