| Catalog Number |
ACM1884137921-1 |
| CAS |
1884137-92-1 |
| Synonyms |
Dimethylphenylphosphine(1,5-cyclooctadiene)[1,3-bis(2,4,6-trimethyl |
| Molecular Weight |
1606.18 |
| Molecular Formula |
C69H59BF24IrN2P |
| Canonical SMILES |
[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=C[N+](=[C-]2)C3=C(C=C(C=C3C)C)C)C.CP(C)C1=CC=CC=C1.C1CC=CCCC=C1.[Ir] |
| InChI |
InChI=1S/C32H12BF24.C21H24N2.C8H11P.C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-9(2)8-6-4-3-5-7-8;1-2-4-6-8-7-5-3-1;/h1-12H;7-12H,1-6H3;3-7H,1-2H3;1-2,7-8H,3-6H2;/q-1;/b;2-1-,8-7-; |
| InChI Key |
KICNTTFTOSZFTP-GLXFMBMGSA-N |
| Purity |
98% |
| Appearance |
Red solid |
| Complexity |
1620 |
| Covalently-Bonded Unit Count |
5 |
| Defined Atom Stereocenter Count |
0 |
| Exact Mass |
1606.37549 |
| Heavy Atom Count |
98 |
| Hydrogen Bond Acceptor Count |
26 |
| Hydrogen Bond Donor Count |
0 |
| Isomeric SMILES |
[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.CC1=CC(=C(C(=C1)C)N2[C-]=[N+](C=C2)C3=C(C=C(C=C3C)C)C)C.CP(C1=CC=CC=C1)C.C1/C=C\CC/C=C\C1.[Ir] |
| Monoisotopic Mass |
1606.37549 |
| Rotatable Bond Count |
7 |
| Topological Polar Surface Area |
6.2 Ų |
