| CAS Number | 201024-57-9 |
| Catalog Number | AG002D5H(AGN-PC-0QRTKX) |
| Chemical Name | Ir-813 perchlorate |
| IUPAC Name | 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;perchlorate |
| InChI | InChI=1S/C40H40ClN2.ClHO4/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;2-1(3,4)5/h7-10,12-13,16-25H,11,14-15H2,1-6H3;(H,2,3,4,5)/q+1;/p-1 |
| InChI Key | QUUNBGLRLXAGFO-UHFFFAOYSA-M |
| MDL Number | MFCD03427061 |
| Molecular Formula | C40H40Cl2N2O4 |
| Molecular Weight | 683.6626 |
| SMILES | O=Cl(=O)(=O)[O-].ClC=1C(=CC=C2N(C=3C=CC=4C=CC=CC4C3C2(C)C)C)CCCC1C=CC5=[N+](C=6C=CC=7C=CC=CC7C6C5(C)C)C |
| Synonyms | 201024-57-9,
AC1MBG68,
CTK0J9579,
1H-Benz[e]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, perchlorate (1:1),
AKOS004905333,
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole perchlorate,
CID2750101,
CID 6508807,
|
| Complexity | 1260 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 682.237g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 48 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 683.67g/mol |
| Monoisotopic Mass | 682.237g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 80.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 3 |
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Certificate of Analysis
Lot Number