A1JKE
Summary
| Name: | Ruthenium[II]-hexamethylbenzene-phosphaadamantane |
| Formula: | C18 H30 N3 P Ru |
| Formal charge: | null |
| Formula weight: | 420.495 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(1,2,3,4,5,6-eta)-hexamethylbenzene][(1s,3s,5s)-1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]decan-7-yl]ruthenium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC12=C3(C)C4(C)=C5(C)C6(C)=C1(C)[Ru]23456P12CN3CN(CN(C2)C3)C1 |
| InChI | InChI | 1.06 | InChI=1S/C12H18.C6H12N3P.Ru/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-7-2-9-3-8(1)5-10(4-7)6-9;/h1-6H3;1-6H2;/q;;-1/p+1 |
| InChIKey | InChI | 1.06 | LSZUVAMLKVOILE-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | [Ru].CC1=C(C)C(=C(C)C(=C1C)C)C.C2N3CN4CN2CP(C3)C4 |
| SMILES | CACTVS | 3.385 | [Ru].CC1=C(C)C(=C(C)C(=C1C)C)C.C2N3CN4CN2CP(C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ru]1456(C2(=C4(C5(=C63C)C)C)C)[P]78CN9CN(C7)CN(C9)C8)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ru]1456(C2(=C4(C5(=C63C)C)C)C)[P]78CN9CN(C7)CN(C9)C8)C |
