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Showing NP-Card for 1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene (NP0337828)

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Record Information
Version2.0
Created at2024-09-11 12:38:39 UTC
Updated at2024-09-11 12:38:39 UTC
NP-MRD IDNP0337828
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337828 (1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene)


  Mrv2104 05262315102D          

 24 27  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  2  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
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3D MOL for NP0337828 (1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene)

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3D SDF for NP0337828 (1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene)

  Mrv2104 05262315102D          

 24 27  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  2  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(CC1=CC=CC=C1)C1CCC(C2=CC=CC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1/C24H24/c1-3-9-19(10-4-1)15-16-21-17-18-23(20-11-5-2-6-12-20)24-14-8-7-13-22(21)24/h1-14,21,23H,15-18H2

> <INCHI_KEY>
ILCNDBNTTSAFLO-UHFFFAOYNA-N

> <FORMULA>
C24H24

> <MOLECULAR_WEIGHT>
312.456

> <EXACT_MASS>
312.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52962129178602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenyl-4-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalene

> <JCHEM_LOGP>
7.15628349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
102.02939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-4-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337828 (1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene)
Download
PDB for NP0337828 (1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9    3   19                                                       
CONECT   10    4   19                                                       
CONECT   11    5   20                                                       
CONECT   12    6   20                                                       
CONECT   13    7   22                                                       
CONECT   14    8   24                                                       
CONECT   15   16   19                                                       
CONECT   16   15   21                                                       
CONECT   17   18   21                                                       
CONECT   18   17   23                                                       
CONECT   19    9   10   15                                                  
CONECT   20   11   12   23                                                  
CONECT   21   16   17   22                                                  
CONECT   22   13   21   24                                                  
CONECT   23   18   20   24                                                  
CONECT   24   14   22   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0337828 (1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene)
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SMILES for NP0337828 (1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene)
C(CC1=CC=CC=C1)C1CCC(C2=CC=CC=C2)C2=CC=CC=C12
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INCHI for NP0337828 (1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene)
InChI=1/C24H24/c1-3-9-19(10-4-1)15-16-21-17-18-23(20-11-5-2-6-12-20)24-14-8-7-13-22(21)24/h1-14,21,23H,15-18H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H24
Average Mass312.4560 Da
Monoisotopic Mass312.18780 Da
IUPAC Name1-phenyl-4-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalene
Traditional Name1-phenyl-4-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalene
CAS Registry NumberNot Available
SMILES
C(CC1=CC=CC=C1)C1CCC(C2=CC=CC=C2)C2=CC=CC=C12
InChI Identifier
InChI=1/C24H24/c1-3-9-19(10-4-1)15-16-21-17-18-23(20-11-5-2-6-12-20)24-14-8-7-13-22(21)24/h1-14,21,23H,15-18H2
InChI KeyILCNDBNTTSAFLO-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP7.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity102.03 m³·mol⁻¹ChemAxon
Polarizability37.53 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available