Chem Meso Octamethylcalix4pyrrole Dsrpl

Compound 410
  CheckMol                        TMF02:r0:m0
MF=C28H36N4 MW=428.62
 32 36  0 20  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0117    1.5020   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.4459   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.3964    1.9714   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.2673    2.3938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    0.7745   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.8423   -1.8892   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.9596   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.3403    3.5672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    3.8019   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -3.1213   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9922   -2.8162   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -1.3377   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.5515   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9545    2.8514   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5515   -3.1096   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.3964   -4.5294   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.7054    0.5632   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.1748    1.9831   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.0209   -4.5177   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.1760   -5.3978   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.5972   -0.6689   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -4.9519   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631   -2.1122   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.7707    0.2816   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054   -1.1969   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432   -4.0601   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.4381   -6.1018   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -6.3365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -2.5581   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -6.0549   -3.3091   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.1748   -4.5060   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2 01  0  9  0  0
  1  3 01  0  9  0  0
  2  4 02  0  9  0  0
  2  5  1  0 16  0  0
  3  6 02  0  9  0  0
  3  7  1  0 16  0  0
  5  8  1  0 16  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0 16  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14 01  0  9  0  0
  8 15 02  0  9  0  0
 11 16 01  0  9  0  0
 11 17 02  0  9  0  0
 14 18 01  0  9  0  0
 15 19 01  0  9  0  0
 16 20 01  0  9  0  0
 17 21 01  0  9  0  0
 18 22  1  0 16  0  0
 20 23  1  0 16  0  0
 22 24  1  0 16  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0 16  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30 01  0  9  0  0
 24 31 02  0  9  0  0
 27 32 02  0  9  0  0
  4  6 01  0  9  0  0
 18 19 02  0  9  0  0
 20 21 02  0  9  0  0
 27 30 01  0  9  0  0
 31 32 01  0  9  0  0
M  END

meso-Octamethylcalix(4)pyrrole

₹ 0.00 0.00

Chemical Name - meso-Octamethylcalix(4)pyrrole
Mol Weight - 428.622
Smiles - CC(C)(c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(C4(C)C)[nH]3)[nH]2)[nH]1)c1ccc4[nH]1

Property Name	Property Value
Mol Name	meso-Octamethylcalix(4)pyrrole
Molweight	428.622
Monoisotopic Mass	428.293996
Clogp	2.9112
Clogs	-1.91
H Acceptors	4
H Donors	4
Total Surface Area	337.04
Relative Psa	0.16603
Polar Surface Area	63.16
Druglikeness	-0.63267
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.34375
Molecular Flexibility	0.26351
Molecular Complexity	0.90925
Fragments	1
Non H Atoms	32
Non Ch Atoms	4
Electronegative Atoms	4
Rings Closures	5
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3 Atoms	12
Symmetric Atoms	27
Aromatic Nitrogens	4
Smiles	CC(C)(c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(C4(C)C)[nH]3)[nH]2)[nH]1)c1ccc4[nH]1
InChIKey	InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3
InChI	XZCHDFOYWDLFEY-UHFFFAOYSA-N

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meso-Octamethylcalix(4)pyrrole