CID 117065431

C45H66FeNO3P2PdS- — CID 117065431

IUPAC—
SMILESCS(=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]
InChIInChI=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
InChIKeyINJPONIANSCTIE-RPDSBUJNSA-N
MW925.31 g/mol
LogP12.59
Rot. Bonds6

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 NameCID 117065431
PubChem CID117065431
Molecular FormulaC45H66FeNO3P2PdS-
Molecular Weight925.31 g/mol
Exact Mass924.26
IUPAC Name—
SMILESCS(=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]
InChIInChI=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
InChIKeyINJPONIANSCTIE-RPDSBUJNSA-N
XLogP12.59
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.31
LogP ≤ 512.59
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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Related Compounds

dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane
CID 121237574
methanesulfonic acid;bis(palladium);bis(2-phenylaniline)
CID 117064808
methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)
CID 175727482
palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride
CID 170997340
CID 10167731
CID 10167731
hydrogen sulfate;palladium(2+);2-phenylaniline
CID 166559034
CID 171371398
CID 171371398
CID 11600484
CID 11600484
ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
CID 121237775
ethane;palladium;2-phenylaniline
CID 176694795
butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
CID 175985152
CID 91844908
CID 91844908

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).