Chemical Name - 5,10,15,20-Tetrakis(2,4,6-trimethylphenyl)-21H,23H-porphine
Mol Weight - 783.073
Smiles - Cc(cc1C)cc(C)c1C(c1ccc(C(c2c(C)cc(C)cc2C)=C2N=C3C=C2)[nH]1)=C(C=C1)N=C1C(c1c(C)cc(C)cc1C)=C(C=C1)NC1=C3c1c(C)cc(C)cc1C
Mol Weight - 783.073
Smiles - Cc(cc1C)cc(C)c1C(c1ccc(C(c2c(C)cc(C)cc2C)=C2N=C3C=C2)[nH]1)=C(C=C1)N=C1C(c1c(C)cc(C)cc1C)=C(C=C1)NC1=C3c1c(C)cc(C)cc1C
| Property Value | |
| Mol Name | 5,10,15,20-Tetrakis(2,4,6-trimethylphenyl)-21H,23H-porphine |
| Molweight | 783.073 |
| Monoisotopic Mass | 782.434846 |
| Clogp | 9.9484 |
| Clogs | -12.793 |
| H Acceptors | 4 |
| H Donors | 2 |
| Total Surface Area | 623.57 |
| Relative Psa | 0.07773 |
| Polar Surface Area | 52.54 |
| Druglikeness | 1.2389 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.31667 |
| Molecular Flexibility | 0.17622 |
| Molecular Complexity | 1.0474 |
| Fragments | 1 |
| Non H Atoms | 60 |
| Non Ch Atoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bonds | 4 |
| Rings Closures | 9 |
| Small Rings | 8 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3 Atoms | 12 |
| Symmetric Atoms | 35 |
| Aromatic Nitrogens | 1 |
| Basic Nitrogens | 2 |
| Smiles | Cc(cc1C)cc(C)c1C(c1ccc(C(c2c(C)cc(C)cc2C)=C2N=C3C=C2)[nH]1)=C(C=C1)N=C1C(c1c(C)cc(C)cc1C)=C(C=C1)NC1=C3c1c(C)cc(C)cc1C |
| InChIKey | InChI=1S/C56H54N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25- |
| InChI | KBIOUJDBIXSYJT-UHFFFAOYSA-N |
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