Synonyms
Acetonitrile;dichlorotitanium;[(4R,5R)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-dinaphthalen-1-ylmethanol
IUPAC Name
acetonitrile;dichlorotitanium;[(4R,5R)-5-[hydroxy(dinaphthalen-1-yl)methyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-dinaphthalen-1-ylmethanol
Molecular Weight
824.63
Molecular Formula
C47H36Cl2O4Ti
Canonical SMILES
CC#N.CC1(NC(C(O1)C(C2=CC=CC3=CC=CC=C32)(C4=CC=CC5=CC=CC=C54)O)C(C6=CC=CC7=CC=CC=C76)(C8=CC=CC9=CC=CC=C98)O)C.Cl[Ti]Cl;
InChI
WINAMCRSRUMNBX-VCYTWFGNSA-L
InChI Key
InChI=1S/C47H39NO3.C2H3N.2ClH.Ti/c1-45(2)48-43(46(49,39-27-11-19-31-15-3-7-23-35(31)39)40-28-12-20-32-16-4-8-24-36(32)40)44(51-45)47(50,41-29-13-21-33-17-5-9-25-37(33)41)42-30-14-22-34-18-6-10-26-38(34)42;1-2-3;;;/h3-30,43-44,48-50H,1-2H3;1H3;2*1H;/q;;;;+2/p-2/t43-,44-;;;;/m1..../s1
Appearance
Yellow powder
Complexity
1180
Covalently-Bonded Unit Count
3
Defined Atom Stereocenter Count
2
Exact Mass
824.205g/mol
H-Bond Acceptor
5
H-Bond Donor
3
Heavy Atom Count
57
Isomeric SMILES
CC#N.CC1(N[C@H]([C@@H](O1)C(C2=CC=CC3=CC=CC=C32)(C4=CC=CC5=CC=CC=C54)O)C(C6=CC=CC7=CC=CC=C76)(C8=CC=CC9=CC=CC=C98)O)C.Cl[Ti]Cl
Monoisotopic Mass
824.205g/mol
Rotatable Bond Count
4
Topological Polar Surface Area
85.5A^2
