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- ChemComp-R1N: 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.... -

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Basic information

EntryDatabase: PDB chemical components / ID: R1N
NameName: 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole

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Chemical information

Composition
Formula: C19H25ClN2Rh / Number of atoms: 48 / Formula weight: 419.774 / Formal charge: 0
Others

6pl9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R1N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PL9
History
Create componentJul 3, 2019
Initial releaseNov 25, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1C(C)C(C)C(C)C1C.Cn2c([Rh]Cl)[n](C)c3ccccc23
OpenEye OEToolkits 2.0.7CC12C3([Rh]145(C2(C4(C53C)C)C)(C6=[N](c7ccccc7N6C)C)Cl)C

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SMILES CANONICAL

CACTVS 3.385CC1C(C)C(C)C(C)C1C.Cn2c([Rh]Cl)[n](C)c3ccccc23
OpenEye OEToolkits 2.0.7CC12C3([Rh]145(C2(C4(C53C)C)C)(C6=[N](c7ccccc7N6C)C)Cl)C

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InChI

InChI 1.03InChI=1S/C10H15.C9H10N2.ClH.Rh/c1-6-7(2)9(4)10(5)8(6)3;1-10-7-11(2)9-6-4-3-5-8(9)10;;/h1-5H3;3-6H,1-2H3;1H;/q;;;+1/p-1

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InChIKey

InChI 1.03HHPXLCADKSVWJM-UHFFFAOYSA-M

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PDB entries

Showing all 1 items

PDB-6pl9:
Adduct formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimidaz ol-2-ylidene)(eta5-pentamethylcyclopentadienyl)rhodium(III) with HEWL

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