C45H59ClNPPd
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CAS Number 1310584-14-5
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Catalog Number io-406963
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Molecular Weight 786.8000
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SMILES Cl[Pd]1([P-](C2CCCCC2)(C3=CC=CC=C3C4=C(C(C)C)C=C(C(C)C)C=C4C(C)C)C5CCCCC5)C(C=CC=C6)=C6C7=CC=CC=C7[NH2+]1
| Size | QTY | Notes | |
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No description available for this item
| 1 | C45H59ClNPPd |
| 2 | {9-chloro-8-aza-9-palladatricyclo[8.4.0.0?,?]tetradeca-1(10),2,4,6,11,13-hexaen-8-ium-9-yl}dicyclohexyl[2',4',6'-tris(propan-2-yl)-[1,1'-biphenyl]-2-yl]phosphanuide |
| Molecular Formula | C45H59ClNPPd- |
|---|---|
| Canonical SMILES | Cl[Pd]1([P-](C2CCCCC2)(C3=CC=CC=C3C4=C(C(C)C)C=C(C(C)C)C=C4C(C)C)C5CCCCC5)C(C=CC=C6)=C6C7=CC=CC=C7[NH2+]1 |
| Isomeric SMILES | Cl[Pd]1(C2=C(C3=C([NH2]1)C=CC=C3)C=CC=C2)[P](C4CCCCC4)(C5CCCCC5)C(C=CC=C6)=C6C7=C(C(C)C)C=C(C(C)C)C=C7C(C)C |
| Molecular Weight | 786.8000 |
| InChIKey | KVBUXADTXQLIQJ-UHFFFAOYSA-M |
| InChI | InChI=1S/C33H49P.C12H10N.ClH.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-6,8-9H,13H2;1H;/p-1 |
| XLogP | 0.0000 |
| ExactMass | 785.3100 |
| MonoisotopicMass | 785.3100 |
| TPSA | 26.0000 |
| Complexity | 701.0000 |
| Charge | -1.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 8 |
| HeavyAtomCount | 49 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 4 |
| PatentCount | 0 |
| PatentFamilyCount | 0 |
| LiteratureCount | 0 |
