Synonyms
BrettPhos Palladacycle Gen. 2;MFCD22666410;1451002-39-3;
IUPAC Name
chloropalladium(1+);dicyclohexyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-phenylaniline;
Molecular Weight
846.87g/mol
Molecular Formula
C47H63ClNO2PPd;
Canonical SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.C1=CC=C([C-]=C1)C2=CC=CC=C2N.Cl[Pd+];
InChI
InChI=1S/C35H53O2P.C12H10N.ClH.Pd/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h19-25,27-28H,9-18H2,1-8H3;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1;
InChI Key
HKSPKJBZILFTOJ-UHFFFAOYSA-M;
Complexity
914
Covalently-Bonded Unit Count
3
Exact Mass
845.332g/mol
H-Bond Acceptor
4
H-Bond Donor
1
Heavy Atom Count
53
Monoisotopic Mass
845.332g/mol
Rotatable Bond Count
10
Topological Polar Surface Area
44.5A^2
