Chem Tetraphenylporphine Dsrpl

Compound 418
  CheckMol                        TMF02:r0:m0
MF=C44H30N4 MW=614.75
 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
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   -1.4056   -0.5286   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.4387   -1.0332   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.0961   -2.3907   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.3364   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.0062   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.1716   -2.3186   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.2797    0.2523   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0005   -0.3964   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.8741   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.4147   -3.6040   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.6492   -2.3066   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.7271    1.6579   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    4.7573    0.3484   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3100    0.3604   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0125   -1.8741   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.6579    2.8232   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0726    2.7030   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.1475   -4.8895   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.3820   -3.5920   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8803    2.6069   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1297    1.8020   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6194   -0.3724   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3220   -2.6069   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2105    4.2287   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7001    4.1567   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.6252   -4.8775   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7602    4.1446   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6314   -1.8501   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3695    5.5142   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9015   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.4748    5.0096   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.1264    6.8236   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.1442    5.6343   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.3311    4.1687   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0336    6.4032   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.0692    4.4810   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.3787    6.5113   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3936    8.1331   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6281    6.8357   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.9491    6.8957   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.6165    4.9255   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.3191    7.1600   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.1504    9.4426   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.3849    8.1451   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.6045    6.4272   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.6521    9.4546   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2 01  0  9  0  0
  1  3 02  0  9  0  0
  2  4 02  3 16  0  0
  2  5 01  0  9  0  0
  3  6 01  0 16  0  0
  3  7 01  0  9  0  0
  4  8  1  0  0  0  0
  4  9 01  0 16  0  0
  6 10  1  0  0  0  0
  6 11 02  3 16  0  0
  8 12 02  0  1  0  0
  8 13 01  0  1  0  0
  9 14 01  0  9  0  0
  9 15 02  0  9  0  0
 10 16 02  0  1  0  0
 10 17 01  0  1  0  0
 11 18 01  0  9  0  0
 11 19 01  0  9  0  0
 12 20 01  0  1  0  0
 13 21 02  0  1  0  0
 14 22 01  0  9  0  0
 15 23 01  0  9  0  0
 16 24 01  0  1  0  0
 17 25 02  0  1  0  0
 18 26 01  0  9  0  0
 19 27 02  0  9  0  0
 20 28 02  0  1  0  0
 22 29 01  0 16  0  0
 24 30 02  0  1  0  0
 26 31 02  3 16  0  0
 29 32  1  0  0  0  0
 29 33 02  3 16  0  0
 31 34  1  0  0  0  0
 31 35 01  0 16  0  0
 32 36 02  0  1  0  0
 32 37 01  0  1  0  0
 33 38 01  0  9  0  0
 33 39 01  0  9  0  0
 34 40 02  0  1  0  0
 34 41 01  0  1  0  0
 35 42 01  0  9  0  0
 36 43 01  0  1  0  0
 37 44 02  0  1  0  0
 40 45 01  0  1  0  0
 41 46 02  0  1  0  0
 43 47 02  0  1  0  0
 45 48 02  0  1  0  0
  5  7 02  0  9  0  0
 21 28 01  0  1  0  0
 22 23 02  0  9  0  0
 25 30 01  0  1  0  0
 26 27 01  0  9  0  0
 35 38 02  0  9  0  0
 39 42 02  0  9  0  0
 44 47 01  0  1  0  0
 46 48 01  0  1  0  0
M  END

TetraphenylPorphine

₹ 0.00 0.00

Chemical Name - TetraphenylPorphine
Mol Weight - 614.75
Smiles - c1c(C(c2ccccc2)=C(C=C2)N=C2C(c2ccccc2)=C(C=C2)NC2=C(C(C=C2)=NC2=C2c3ccccc3)c3ccccc3)[nH]c2c1

Property Name	Property Value
Mol Name	TetraphenylPorphine
Molweight	614.75
Monoisotopic Mass	614.247046
Clogp	5.8216
Clogs	-8.665
H Acceptors	4
H Donors	2
Total Surface Area	476.45
Relative Psa	0.10173
Polar Surface Area	52.54
Druglikeness	1.3007
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.35417
Molecular Flexibility	0.15818
Molecular Complexity	0.99887
Fragments	1
Non H Atoms	48
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	4
Rings Closures	9
Small Rings	8
Aromatic Rings	5
Aromatic Atoms	29
Symmetric Atoms	27
Aromatic Nitrogens	1
Basic Nitrogens	2
Smiles	c1c(C(c2ccccc2)=C(C=C2)N=C2C(c2ccccc2)=C(C=C2)NC2=C(C(C=C2)=NC2=C2c3ccccc3)c3ccccc3)[nH]c2c1
InChIKey	InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H
InChI	YNHJECZULSZAQK-UHFFFAOYSA-N

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TetraphenylPorphine