Synonyms
MFCD22666050;1019853-01-0;Tribenzylphosphine(1,5-cyclooctadiene)[1,3-bis(2,4,6-triMePh)imidazol-2-ylidene]iridium(I) PF6;Tribenzylphosphine(1,5-cyclooctadiene)[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]iridium(I) hexafluorophosphate;
IUPAC Name
1,3-bis(2,4,6-trimethylphenyl)imidazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tribenzylphosphane;hexafluorophosphate;
Molecular Weight
1054.175g/mol
Molecular Formula
C50H57F6IrN2P2-;
Canonical SMILES
CC1=CC(=C(C(=C1)C)N2C=CN([C]2)C3=C(C=C(C=C3C)C)C)C.C1CC=CCCC=C1.C1=CC=C(C=C1)CP(CC2=CC=CC=C2)CC3=CC=CC=C3.F[P-](F)(F)(F)(F)F.[Ir];
InChI
InChI=1S/C21H24N2.C21H21P.C8H12.F6P.Ir/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;1-2-4-6-8-7-5-3-1;1-7(2,3,4,5)6;/h7-12H,1-6H3;1-15H,16-18H2;1-2,7-8H,3-6H2;;/q;;;-1;/b;;2-1-,8-7-;;;
InChI Key
AHAWFMQPUNARRA-JXNOXZOESA-N;
Complexity
740
Covalently-Bonded Unit Count
5
Defined Bond Stereocenter Count
2
Exact Mass
1054.353g/mol
Formal Charge
-1
H-Bond Acceptor
9
Heavy Atom Count
61
Monoisotopic Mass
1054.353g/mol
Rotatable Bond Count
8
Topological Polar Surface Area
6.5A^2
