CID 162087387

C₈₈H₁₁₆ArClKN₅O₂₈PPdS₃-2 — CID 162087387

About CID 162087387

CID 162087387 (PubChem CID 162087387) has the molecular formula C₈₈H₁₁₆ArClKN₅O₂₈PPdS₃-2 and a molecular weight of 2040.00 g/mol.

Molecular Properties

• Compound Name: CID 162087387
• PubChem CID: 162087387
• Molecular Formula: C₈₈H₁₁₆ArClKN₅O₂₈PPdS₃-2
• Molecular Weight: 2040.00 g/mol
• Exact Mass: 2037.47
• IUPAC Name: —
• SMILES: C.C.C.C.C.CCOP(=O)(CC(=O)OC)OCC.COC(=O)/C=C\c1c[nH]c2ccc(OC)cc12.COC(=O)CCc1c[nH]c2ccc(OC)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=S([O-])Cl.[Ar].[CH3-].[K+].[OH-].[Pd]
• InChI: InChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.5CH4.CH3.Ar.ClHO2S.K.H2O.Pd/c1-25-15-5-8-17(9-6-15)28(23,24)21-13-14(4-11-20(22)27-3)18-12-16(26-2)7-10-19(18)21;1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20;2*1-16-10-4-5-12-11(7-10)9(8-14-12)3-6-13(15)17-2;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-4-11-13(9,12-5-2)6-7(8)10-3;;;;;;;;1-4(2)3;;;/h5-10,12-13H,4,11H2,1-3H3;4-9,11-12H,3,10H2,1-2H3,(H,21,22);4-5,7-8,14H,3,6H2,1-2H3;3-8,14H,1-2H3;2-6,11H,1H3;4-6H2,1-3H3;5*1H4;1H3;;(H,2,3);;1H2;/q;;;;;;;;;;;-1;;;+1;;/p-2/b;;;6-3-
• InChIKey: SHPVATOWAWXGMI-NZVMVQJPSA-L
• XLogP: 14.45
• TPSA: 455.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.00
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162087387?

The IUPAC name of CID 162087387 (CID 162087387) is not available.

What is the SMILES notation for CID 162087387?

The canonical SMILES for CID 162087387 is C.C.C.C.C.CCOP(=O)(CC(=O)OC)OCC.COC(=O)/C=C\c1c[nH]c2ccc(OC)cc12.COC(=O)CCc1c[nH]c2ccc(OC)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=S([O-])Cl.[Ar].[CH3-].[K+].[OH-].[Pd].

What is the InChIKey of CID 162087387?

The InChIKey is SHPVATOWAWXGMI-NZVMVQJPSA-L. The full InChI is InChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.5CH4.CH3.Ar.ClHO2S.K.H2O.Pd/c1-25-15-5-8-17(9-6-15)28(23,24)21-13-14(4-11-20(22)27-3)18-12-16(26-2)7-10-19(18)21;1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20;2*1-16-10-4-5-12-11(7-10)9(8-14-12)3-6-13(15)17-2;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-4-11-13(9,12-5-2)6-7(8)10-3;;;;;;;;1-4(2)3;;;/h5-10,12-13H,4,11H2,1-3H3;4-9,11-12H,3,10H2,1-2H3,(H,21,22);4-5,7-8,14H,3,6H2,1-2H3;3-8,14H,1-2H3;2-6,11H,1H3;4-6H2,1-3H3;5*1H4;1H3;;(H,2,3);;1H2;/q;;;;;;;;;;;-1;;;+1;;/p-2/b;;;6-3-;;;;;;;;;;;;;.

What are the key properties of CID 162087387?

CID 162087387 has a molecular weight of 2040.00 g/mol, XLogP of 14.45, 29 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162087387 is sourced from PubChem (CID 162087387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162087387 — identifiers, structure, computed properties (public domain)

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