CAS Registry Number: 878671-95-5

Name:

Naphthalene, 1-​cyclopropyl-​4-​isothiocyanato-
1-​Cyclopropyl-​4-​isothiocyanatonaphth​alene 

Chemical Formula: C14H11NS
Exact Mass: 225.06
Molecular Weight: 225.31
m/z: 225.06 (100.0%), 226.06 (16.3%), 227.06 (4.7%), 227.07 (1.1%)

InChI: InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey: FZYOVNIOYYPUPY-ZTWDQPHTSA-N
Canonical SMILES : CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
Isomeric SMILES: C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C

Specification

98%

PCT Int. Appl. (2014), WO 2014008295 A1 20140109. 

PCT Int. Appl. (2012), WO 2012092395 A2 20120705.