| Catalog Number |
ACM811435117 |
| CAS |
811435-11-7 |
| Synonyms |
(1S)-N-[2-[15-[2,6-Bis[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-5-yl]-3-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-2,2-dimethylcyclopropane-1-carboxamide;cobalt(2+) |
| Molecular Weight |
1340.64 |
| Molecular Formula |
C84H96CoN8O4 |
| Canonical SMILES |
CC1(CC1C(=O)NC2=C(C(=CC=C2)NC(=O)C3CC3(C)C)C4=C5C=CC(=C(C6=NC(=C(C7=CC=C([N-]7)C(=C8C=CC4=N8)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C1=C(C=CC=C1NC(=O)C1CC1(C)C)NC(=O)C1CC1(C)C)C=C6)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)[N-]5)C.[Co+2] |
| InChI |
InChI=1S/C84H98N8O4.Co/c1-77(2,3)47-35-45(36-48(39-47)78(4,5)6)67-59-27-31-63(85-59)71(69-55(89-73(93)51-41-81(51,13)14)23-21-24-56(69)90-74(94)52-42-82(52,15)16)65-33-29-61(87-65)68(46-37-49(79(7,8)9)40-50(38-46)80(10,11)12)62-30-34-66(88-62)72(64-32-28-60(67)86-64)70-57(91-75(95)53-43-83(53,17)18)25-22-26-58(70)92-76(96)54-44-84(54,19)20;/h21-40,51-54H,41-44H2,1-20H3,(H6,85,86,87,88,89,90,91,92,93,94,95,96);/q;+2/p-2/t51-,52-,53-,54-;/m1./s1 |
| InChI Key |
BYRDUHUAWFGXIF-OKTKQFMNSA-L |
| Purity |
98% |
| Complexity |
3030 |
| Covalently-Bonded Unit Count |
2 |
| Defined Atom Stereocenter Count |
0 |
| Exact Mass |
1339.688647 |
| Heavy Atom Count |
97 |
| Hydrogen Bond Acceptor Count |
8 |
| Hydrogen Bond Donor Count |
4 |
| Isomeric SMILES |
CC1(C[C@@H]1C(=O)NC2=C(C(=CC=C2)NC(=O)[C@H]3CC3(C)C)C4=C5C=CC(=C(C6=NC(=C(C7=CC=C([N-]7)C(=C8C=CC4=N8)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C1=C(C=CC=C1NC(=O)[C@H]1CC1(C)C)NC(=O)[C@H]1CC1(C)C)C=C6)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)[N-]5)C.[Co+2] |
| Monoisotopic Mass |
1339.688647 |
| Rotatable Bond Count |
16 |
| Topological Polar Surface Area |
143 Ų |
