| CAS Number | 944451-14-3 |
| Catalog Number | AG003CIH(AGN-PC-0W41QQ) |
| Chemical Name | (S)-[(RuCl(DM-SEGPHOS))2(μ-Cl)3][NH2Me2] |
| IUPAC Name | [4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;dimethylazanium;ruthenium(2+);pentachloride |
| InChI | InChI=1S/2C46H44O4P2.C2H7N.5ClH.2Ru/c2*1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;1-3-2;;;;;;;/h2*9-24H,25-26H2,1-8H3;3H,1-2H3;5*1H;;/q;;;;;;;;2*+2/p-4 |
| InChI Key | ICOHGSVVYSKYTD-UHFFFAOYSA-J |
| MDL Number | MFCD09753038 |
| Molecular Formula | C94H96Cl5NO8P4Ru2 |
| Molecular Weight | 1871.0700 |
| SMILES | Cl[Ru]12(Cl3)([P](C4=C(C)C=CC=C4C)(C5=C(C)C=CC=C5C)C6=[C@]([C@]7=C(OCO8)C8=CC=C7[P](C9=C(C)C=CC=C9C)2C%10=C(C)C=CC=C%10C)C%11=C(OCO%11)C=C6)Cl[Ru]%123([P](C%13=C(C)C=CC=C%13C)(C%14=C(C)C=CC=C%14C)C%15=[C@]([C@]%16=C(OCO%17)C%17=CC=C%16[P](C%18=C(C)C=CC=C%18C)%12C%19=C(C)C=CC=C%19C)C%20=C(OCO%20)C=C%15)(Cl)Cl1.C[N+]([H])([H])C |
| Synonyms | 935449-46-0,
944451-14-3,
N1023,
N1024,
[NH2Me2][(RuCl((R)-dm-segphos(regR)))2(mu-Cl)3],
[NH2Me2][(RuCl((S)-dm-segphos(regR)))2(mu-Cl)3],
Dimethylammonium Dichlorotri(mu-chloro)bis[(R)-(+)-5,5'-bis[di(3,5-xylyl)phosphino]-4,4'-bi-1,3-benzodioxole]diruthenate(II),
Dimethylammonium Dichlorotri(mu-chloro)bis[(S)-(-)-5,5'-bis[di(3,5-xylyl)phosphino]-4,4'-bi-1,3-benzodioxole]diruthenate(II),
|
| Complexity | 992 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1874.26308g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 114 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1871.1g/mol |
| Monoisotopic Mass | 1869.261586g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 90.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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4.1
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Hazard statements
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H228
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Packing Group
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Ⅲ
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Precautionary statements
|
P210
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UN Code
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UN 1325
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Certificate of Analysis
Lot Number