Chem 5101520 Tetra3 Pyridylporphyrin Dsrpl

Compound 417
  CheckMol                        TMF02:r0:m0
MF=C40H26N8 MW=618.70
 48 56  0 24  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7543    1.3051   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4727    0.0120   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.6101   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2031    1.3170   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7783    3.9152   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4488    2.6221   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.8194   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.0599    5.1963   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.2567    4.9928   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1370    2.5862   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.4909    6.5972   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.5326    5.2921   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6576    4.4660   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5857    2.9813   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.6585    7.5431   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.9037    6.7409   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.9387    5.3281   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.5388    9.0757   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.2438    4.5977   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.0584    6.8606   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8199    9.8300   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7423    9.9377   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.5488    5.3520   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.2557    3.1250   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9090    7.8065   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -7.3156    7.6868   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8079   11.3266   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.1010    9.0996   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.1432    9.4109   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.8381   11.4344   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.8539    4.6216   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -8.5608    2.3946   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4598    9.2074   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.9444    9.1355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.0891   12.0809   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    4.3822    9.8539   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0891   10.5843   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2869   11.8295   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.8659    3.1489   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6216   10.4885   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.3702   11.3506   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3759   11.7936   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6456   13.0986   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8726   11.8055   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3999   14.4037   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -7.6269   13.1106   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8965   14.4157   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2 02  0  1  0  0
  1  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5 02  0  1  0  0
  4  6  1  0  0  0  0
  4  7 02  0  1  0  0
  6  8 02  3 16  0  0
  6  9 01  0 16  0  0
  8 10 01  0  9  0  0
  8 11 01  0  9  0  0
  9 12 02  0  9  0  0
  9 13 01  0  9  0  0
 10 14 01  0  9  0  0
 11 15 02  0  9  0  0
 12 16 01  0  9  0  0
 13 17 02  0  9  0  0
 14 18 02  3 16  0  0
 16 19 02  3 16  0  0
 18 20  1  0  0  0  0
 18 21 01  0 16  0  0
 19 22  1  0  0  0  0
 19 23 01  0 16  0  0
 20 24 02  0  1  0  0
 20 25 01  0  1  0  0
 21 26 02  0  9  0  0
 21 27 01  0  9  0  0
 22 28 02  0  1  0  0
 22 29 01  0  1  0  0
 23 30 01  0  9  0  0
 23 31 02  0  9  0  0
 24 32 01  0  1  0  0
 25 33 02  0  1  0  0
 26 34 01  0  9  0  0
 27 35 02  0  9  0  0
 28 36 01  0  1  0  0
 29 37 02  0  1  0  0
 30 38 01  0  9  0  0
 31 39 01  0  9  0  0
 32 40 02  0  1  0  0
 34 41 02  3 16  0  0
 36 42 02  0  1  0  0
 41 43  1  0  0  0  0
 43 44 02  0  1  0  0
 43 45 01  0  1  0  0
 44 46 01  0  1  0  0
 45 47 02  0  1  0  0
 46 48 02  0  1  0  0
  5  7 01  0  1  0  0
 14 15 01  0  9  0  0
 16 17 01  0  9  0  0
 33 40 01  0  1  0  0
 34 35 01  0  9  0  0
 37 42 01  0  1  0  0
 38 39 02  0  9  0  0
 38 41 01  0 16  0  0
 47 48 01  0  1  0  0
M  END

5,10,15,20-tetra(3-pyridyl)porphyrin

₹ 0.00 0.00

Chemical Name - 5,10,15,20-tetra(3-pyridyl)porphyrin
Mol Weight - 618.702
Smiles - c1c(C(c2cnccc2)=C(C=C2)N=C2C(c2cnccc2)=C(C=C2)NC2=C(C(C=C2)=NC2=C2c3cnccc3)c3cccnc3)[nH]c2c1

Property Name	Property Value
Mol Name	5,10,15,20-tetra(3-pyridyl)porphyrin
Molweight	618.702
Monoisotopic Mass	618.228042
Clogp	1.818
Clogs	-5.485
H Acceptors	8
H Donors	2
Total Surface Area	471.49
Relative Psa	0.19587
Polar Surface Area	104.1
Druglikeness	1.3007
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.35417
Molecular Flexibility	0.15818
Molecular Complexity	1.0282
Fragments	1
Non H Atoms	48
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	4
Rings Closures	9
Small Rings	8
Aromatic Rings	5
Aromatic Atoms	29
Symmetric Atoms	23
Aromatic Nitrogens	5
Basic Nitrogens	2
Smiles	c1c(C(c2cnccc2)=C(C=C2)N=C2C(c2cnccc2)=C(C=C2)NC2=C(C(C=C2)=NC2=C2c3cnccc3)c3cccnc3)[nH]c2c1
InChIKey	InChI=1S/C40H26N8/c1-5-25(21-41-17-1)37-29-9-11-31(45-29)38(26-6-2-18-42-22-26)33-13-15-35(47-33)40(28-8-4-20-44-24-28)36-16-14-34(48-36)39(27-7-3-19-43-23-27)32-12-10-30(37)46-32/h1-24,45,48H
InChI	GZKPUYJFADMBGO-UHFFFAOYSA-N

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1 - 5,10,15,20-tetra(3-pyridyl)porphyrin
2 - 5,10,15,20-tetra(3-pyridyl)porphyrin

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5,10,15,20-tetra(3-pyridyl)porphyrin