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Showing NP-Card for Resin, from formaldehyde, acetone, and tetraethylenepentamine (NP0334819)

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Record Information
Version2.0
Created at2024-09-10 20:05:52 UTC
Updated at2024-09-10 20:05:52 UTC
NP-MRD IDNP0334819
Secondary Accession NumbersNone
Natural Product Identification
Common NameResin, from formaldehyde, acetone, and tetraethylenepentamine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334819 (Resin, from formaldehyde, acetone, and tetraethylenepentamine)


  Mrv0541 02241204052D          

 20 24  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
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3D MOL for NP0334819 (Resin, from formaldehyde, acetone, and tetraethylenepentamine)

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3D SDF for NP0334819 (Resin, from formaldehyde, acetone, and tetraethylenepentamine)

  Mrv0541 02241204052D          

 20 24  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

> <INCHI_KEY>
FTOVXSOBNPWTSH-UHFFFAOYSA-N

> <FORMULA>
C20H12

> <MOLECULAR_WEIGHT>
252.3093

> <EXACT_MASS>
252.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.453549116854276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.17280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo(B)fluoranthene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334819 (Resin, from formaldehyde, acetone, and tetraethylenepentamine)
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PDB for NP0334819 (Resin, from formaldehyde, acetone, and tetraethylenepentamine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.320   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.860   4.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.630   3.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.860   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.450   3.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.240  -2.600   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.095  -2.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.096  -4.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.764  -4.910   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.429  -4.142   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.427  -2.602   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   15                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   48    0
END

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3D PDB for NP0334819 (Resin, from formaldehyde, acetone, and tetraethylenepentamine)
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SMILES for NP0334819 (Resin, from formaldehyde, acetone, and tetraethylenepentamine)
C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC=CC2=C13
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INCHI for NP0334819 (Resin, from formaldehyde, acetone, and tetraethylenepentamine)
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
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View in JSmol
Synonyms
ValueSource
2,3-BenzfluorantheneChEBI
2,3-BenzofluorantheneChEBI
3,4-BenzfluorantheneChEBI
b(b)FChEBI
BFChEBI
Benzo(b)fluorantheneMeSH
Chemical FormulaC20H12
Average Mass252.3093 Da
Monoisotopic Mass252.09390 Da
IUPAC Namepentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene
Traditional Namebenzo(B)fluoranthene
CAS Registry NumberNot Available
SMILES
C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC=CC2=C13
InChI Identifier
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
InChI KeyFTOVXSOBNPWTSH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenanthrenes and derivatives  
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives  
Alternative Parents
Substituents
  • Phenanthrene
    • 

  • Naphthalene
    • 

  • Aromatic hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP6.23ALOGPS
logP5.27ChemAxon
logS-7.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity83.17 m³·mol⁻¹ChemAxon
Polarizability29.45 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010172  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14320  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzo(b)fluoranthene  
METLIN IDNot Available
PubChem Compound9153  
PDB IDNot Available
ChEBI ID34565  
Good Scents IDNot Available
References
General References