CID 117065431

C₄₅H₆₆FeNO₃P₂PdS- — CID 117065431

About CID 117065431

CID 117065431 (PubChem CID 117065431) has the molecular formula C₄₅H₆₆FeNO₃P₂PdS- and a molecular weight of 925.31 g/mol.

Molecular Properties

• Compound Name: CID 117065431
• PubChem CID: 117065431
• Molecular Formula: C₄₅H₆₆FeNO₃P₂PdS-
• Molecular Weight: 925.31 g/mol
• Exact Mass: 924.26
• IUPAC Name: —
• SMILES: CS(=O)(=O)O.C[C@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.Nc1ccccc1-c1[c-]cccc1.[CH]1[CH][CH][CH][CH]1.[Fe].[Pd]
• InChI: InChI=1S/C27H47P2.C12H10N.C5H5.CH4O3S.Fe.Pd/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-4-5-3-1;1-5(2,3)4;;/h14,19-23H,8-13,15-18H2,1-7H3;1-6,8-9H,13H2;1-5H;1H3,(H,2,3,4);;/q;-1;;;;/t21-;;;;;/m1...../s1
• InChIKey: INJPONIANSCTIE-RPDSBUJNSA-N
• XLogP: 12.59
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.31
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 117065431?

The IUPAC name of CID 117065431 (CID 117065431) is not available.

What is the SMILES notation for CID 117065431?

The canonical SMILES for CID 117065431 is CS(=O)(=O)O.C[C@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C(C)(C)C)C(C)(C)C.Nc1ccccc1-c1[c-]cccc1.[CH]1[CH][CH][CH][CH]1.[Fe].[Pd].

What is the InChIKey of CID 117065431?

The InChIKey is INJPONIANSCTIE-RPDSBUJNSA-N. The full InChI is InChI=1S/C27H47P2.C12H10N.C5H5.CH4O3S.Fe.Pd/c1-21(29(26(2,3)4)27(5,6)7)24-19-14-20-25(24)28(22-15-10-8-11-16-22)23-17-12-9-13-18-23;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-4-5-3-1;1-5(2,3)4;;/h14,19-23H,8-13,15-18H2,1-7H3;1-6,8-9H,13H2;1-5H;1H3,(H,2,3,4);;/q;-1;;;;/t21-;;;;;/m1...../s1.

What are the key properties of CID 117065431?

CID 117065431 has a molecular weight of 925.31 g/mol, XLogP of 12.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 117065431 is sourced from PubChem (CID 117065431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117065431 — identifiers, structure, computed properties (public domain)

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