Ru(4,4-dicarboxylic acid-2,2'-bipyridine)(4,4'-bis(p-hexyloxystyryl)-2,2-bipyridine)(NCS)2

Catalog Number	ACM847665456-2
CAS	847665-45-6
Structure
Synonyms	K 19 sensitizer
Molecular Weight	1022.21
Molecular Formula	C52H52N6O6RuS2
Canonical SMILES	CCCCCCOC1=CC=C(C=C1)C=CC2=CC(=NC=C2)C3=NC=CC(=C3)C=CC4=CC=C(C=C4)OCCCCCC.C1=CN=C(C=C1C(=O)O)C2=NC=CC(=C2)C(=O)O.C(=[N-])=S.C(=[N-])=S.[Ru+2]
InChI	InChI=1S/C38H44N2O2.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-27-41-35-19-15-31(16-20-35)11-13-33-23-25-39-37(29-33)38-30-34(24-26-40-38)14-12-32-17-21-36(22-18-32)42-28-10-8-6-4-2;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h11-26,29-30H,3-10,27-28H2,1-2H3;1-6H,(H,15,16)(H,17,18);/q;2*-1;+2/b13-11+,14-12+;
InChI Key	HBARXZGSEMEPLK-BPSJQPAOSA-N
Purity	98%
Complexity	1350
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	0
Exact Mass	1022.243316
Heavy Atom Count	67
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	2
Isomeric SMILES	CCCCCCOC1=CC=C(C=C1)/C=C/C2=CC(=NC=C2)C3=NC=CC(=C3)/C=C/C4=CC=C(C=C4)OCCCCCC.C1=CN=C(C=C1C(=O)O)C2=NC=CC(=C2)C(=O)O.C(=S)=[N-].C(=S)=[N-].[Ru+2]
Monoisotopic Mass	1022.243316
Rotatable Bond Count	18
Topological Polar Surface Area	211 Ų