CID 162344849

C45H67FeNO3P2PdS- — CID 162344849

IUPAC—
SMILESCS(=O)(=O)O.C[C@@H]([C]1[CH][CH]C[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]
InChIInChI=1S/C27H48P2.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;;/h14,19,21-23H,8-13,15-18,20H2,1-7H3;1-6,8-9H,13H2;1-5H;1H3,(H,2,3,4);;/q;-1;;;;/t21-;;;;;/m0...../s1
InChIKeyOSRRBPDYUIHYJR-DHOIFHORSA-N
MW926.32 g/mol
LogP12.78
Rot. Bonds6

About CID 162344849

CID 162344849 (PubChem CID 162344849) has the molecular formula C45H67FeNO3P2PdS- and a molecular weight of 926.32 g/mol.

Molecular Properties

Compound NameCID 162344849
PubChem CID162344849
Molecular FormulaC45H67FeNO3P2PdS-
Molecular Weight926.32 g/mol
Exact Mass925.27
IUPAC Name—
SMILESCS(=O)(=O)O.C[C@@H]([C]1[CH][CH]C[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]
InChIInChI=1S/C27H48P2.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;;/h14,19,21-23H,8-13,15-18,20H2,1-7H3;1-6,8-9H,13H2;1-5H;1H3,(H,2,3,4);;/q;-1;;;;/t21-;;;;;/m0...../s1
InChIKeyOSRRBPDYUIHYJR-DHOIFHORSA-N
XLogP12.78
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.32
LogP ≤ 512.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 162344849?
The IUPAC name of CID 162344849 (CID 162344849) is not available.
What is the SMILES notation for CID 162344849?
The canonical SMILES for CID 162344849 is CS(=O)(=O)O.C[C@@H]([C]1[CH][CH]C[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 162344849?
The InChIKey is OSRRBPDYUIHYJR-DHOIFHORSA-N. The full InChI is InChI=1S/C27H48P2.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;;/h14,19,21-23H,8-13,15-18,20H2,1-7H3;1-6,8-9H,13H2;1-5H;1H3,(H,2,3,4);;/q;-1;;;;/t21-;;;;;/m0...../s1.
What are the key properties of CID 162344849?
CID 162344849 has a molecular weight of 926.32 g/mol, XLogP of 12.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162344849 is sourced from PubChem (CID 162344849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).