Synonyms
914497-25-9;N,N'-(S)-[1,1'-Binaphthalene]-2,2'-diylbis[N'-[3,5-bis(trifluoromethyl)phenyl]thiourea], 95%, (99% ee);
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]naphthalen-1-yl]naphthalen-2-yl]thiourea;
Molecular Weight
826.723g/mol
Molecular Formula
C38H22F12N4S2;
Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)NC(=S)NC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F;
InChI
InChI=1S/C38H22F12N4S2/c39-35(40,41)21-13-22(36(42,43)44)16-25(15-21)51-33(55)53-29-11-9-19-5-1-3-7-27(19)31(29)32-28-8-4-2-6-20(28)10-12-30(32)54-34(56)52-26-17-23(37(45,46)47)14-24(18-26)38(48,49)50/h1-18H,(H2,51,53,55)(H2,52,54,56);
InChI Key
OMOQSDHNLKLWHK-UHFFFAOYSA-N;
Complexity
1210
Covalently-Bonded Unit Count
1
Exact Mass
826.109g/mol
H-Bond Acceptor
14
H-Bond Donor
4
Heavy Atom Count
56
Monoisotopic Mass
826.109g/mol
Rotatable Bond Count
5
Topological Polar Surface Area
112A^2
