[2-[(4S)-4-tert-butyl-4H-1,3-benzoxazin-2-yl]phenyl]-diphenyl-phosphane; (1Z,5Z)-cycloocta-1,5-diene; iridium; tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

Systemtic Name: [2-[(4S)-4-tert-butyl-4H-1,3-benzoxazin-2-yl]phenyl]-diphenyl-phosphane; (1Z,5Z)-cycloocta-1,5-diene; iridium; tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide Openeye Name: [2-[(4S)-4-tert-butyl-4H-1,3-benzoxazin-2-yl]phenyl]-diphenyl-phosphane; (1Z,5Z)-cycloocta-1,5-diene; iridium; tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide CAS Name: [2-[(4S)-4-tert-butyl-4H-1,3-benzoxazin-2-yl]phenyl]-diphenylphosphine; (1Z,5Z)-cycloocta-1,5-diene; iridium; tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide IUPAC Name: [2-[(4S)-4-tert-butyl-4H-1,3-benzoxazin-2-yl]phenyl]-diphenylphosphane; (1Z,5Z)-cycloocta-1,5-diene; iridium; tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide Traditional Name: [2-[(4S)-4-tert-butyl-4H-1,3-benzoxazin-2-yl]phenyl]-diphenyl-phosphine; (1Z,5Z)-cycloocta-1,5-diene; iridium; tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide Formula: C70H52BF24IrNOP- MolecularWeight: 1613.131418

Click to see the large picture

Descriptors Computed from Structure

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.CC(C)(C)C1C2=CC=CC=C2OC(=N1)C3=CC=CC=C3P(C4=CC=CC=C4)C5=CC=CC=C5.C1CC=CCCC=C1.[Ir]

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.CC([C@@H]1N=C(OC2=CC=CC=C12)C3=CC=CC=C3P(C4=CC=CC=C4)C5=CC=CC=C5)(C)C.C1/C=C\CC/C=C\C1.[Ir]

InChI

InChI=1S/C32H12BF24.C30H28NOP.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;1-30(2,3)28-24-18-10-12-20-26(24)32-29(31-28)25-19-11-13-21-27(25)33(22-14-6-4-7-15-22)23-16-8-5-9-17-23;1-2-4-6-8-7-5-3-1;/h1-12H;4-21,28H,1-3H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;28-;;/m.1../s1