Chem 5101520 Tetrakis4 Fluorophenyl 21h23h Porphine Dsrpl

Compound 420
  CheckMol                        TMF02:r0:m0
MF=C44H26F4N4 MW=686.72
 52 60  0 24  0               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.3044   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2498    1.3164   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.6088   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0038    2.6208   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7779    3.9133   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.2738    3.9252   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0277    5.2297   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5595    5.1339   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.1900    6.5101   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.5049    6.3067   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3852    3.9013   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7405    7.9103   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.7180    6.6059   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.9051    5.7802   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8333    4.2962   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5916    8.8557   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.3470    8.0539   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.1856    6.6418   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.7113   10.3875   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.4900    5.9118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.3052    8.1736   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.4308   11.1415   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.9918   11.2492   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.7944    6.6657   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.5019    4.4398   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.1564    9.1190   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -9.5618    8.9993   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.4428   12.6373   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.8497   10.4115   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.3920   10.7226   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0875   12.7451   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.0988    5.9357   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.8064    3.7098   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.7069   10.5192   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1908   10.4474   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.8377   13.3913   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.1302   11.1654   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.3374   11.8954   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.5356   13.1400   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.1108    4.4638   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.8692   11.7996   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.1182   12.6613   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -13.4152    3.7338   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6231   13.1041   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.3987   13.4152   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931   14.4085   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1190   13.1160   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.6470   15.7129   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.8729   14.4205   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1429   15.7249   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.8969   17.0293   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  7  8  1  0  0  0  0
  8  9 02  3 16  0  0
  8 10 01  0 16  0  0
  9 11 01  0  9  0  0
  9 12 01  0  9  0  0
 10 13 02  0  9  0  0
 10 14 01  0  9  0  0
 11 15 01  0  9  0  0
 12 16 02  0  9  0  0
 13 17 01  0  9  0  0
 14 18 02  0  9  0  0
 15 19 02  3 16  0  0
 17 20 02  3 16  0  0
 19 21  1  0  0  0  0
 19 22 01  0 16  0  0
 20 23  1  0  0  0  0
 20 24 01  0 16  0  0
 21 25 02  0  1  0  0
 21 26 01  0  1  0  0
 22 27 02  0  9  0  0
 22 28 01  0  9  0  0
 23 29 02  0  1  0  0
 23 30 01  0  1  0  0
 24 31 01  0  9  0  0
 24 32 02  0  9  0  0
 25 33 01  0  1  0  0
 26 34 02  0  1  0  0
 27 35 01  0  9  0  0
 28 36 02  0  9  0  0
 29 37 01  0  1  0  0
 30 38 02  0  1  0  0
 31 39 01  0  9  0  0
 32 40 01  0  9  0  0
 33 41 02  0  1  0  0
 35 42 02  3 16  0  0
 37 43 02  0  1  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47 02  0  1  0  0
 45 48 01  0  1  0  0
 47 49 01  0  1  0  0
 48 50 02  0  1  0  0
 49 51 02  0  1  0  0
 51 52  1  0  0  0  0
  6  7 01  0  1  0  0
 15 16 01  0  9  0  0
 17 18 01  0  9  0  0
 34 41 01  0  1  0  0
 35 36 01  0  9  0  0
 38 43 01  0  1  0  0
 39 40 02  0  9  0  0
 39 42 01  0 16  0  0
 50 51 01  0  1  0  0
M  END

5,10,15,20-Tetrakis(4-fluorophenyl)-21H,23H-porphi

₹ 0.00 0.00

Chemical Name - 5,10,15,20-Tetrakis(4-fluorophenyl)-21H,23H-porphine
Mol Weight - 686.71
Smiles - Fc(cc1)ccc1C(c1ccc(C(c(cc2)ccc2F)=C2N=C3C=C2)[nH]1)=C(C=C1)N=C1C(c(cc1)ccc1F)=C(C=C1)NC1=C3c(cc1)ccc1F

Property Name	Property Value
Mol Name	5,10,15,20-Tetrakis(4-fluorophenyl)-21H,23H-porphine
Molweight	686.71
Monoisotopic Mass	686.209358
Clogp	6.2248
Clogs	-9.921
H Acceptors	4
H Donors	2
Total Surface Area	501.85
Relative Psa	0.096583
Polar Surface Area	52.54
Druglikeness	-0.039273
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.36538
Molecular Flexibility	0.16533
Molecular Complexity	1.0142
Fragments	1
Non H Atoms	52
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	4
Rings Closures	9
Small Rings	8
Aromatic Rings	5
Aromatic Atoms	29
Symmetric Atoms	29
Aromatic Nitrogens	1
Basic Nitrogens	2
Smiles	Fc(cc1)ccc1C(c1ccc(C(c(cc2)ccc2F)=C2N=C3C=C2)[nH]1)=C(C=C1)N=C1C(c(cc1)ccc1F)=C(C=C1)NC1=C3c(cc1)ccc1F
InChIKey	InChI=1S/C44H26F4N4/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24
InChI	WCSKDPQVNKZNQD-UHFFFAOYSA-N

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1 - 5,10,15,20-Tetrakis(4-fluorophenyl)-21H,23H-porphine
2 - 5,10,15,20-Tetrakis(4-fluorophenyl)-21H,23H-porphine

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5,10,15,20-Tetrakis(4-fluorophenyl)-21H,23H-porphi