CID 25144259

C48H50AuClFeN2O2P2+4 — CID 25144259

IUPAC—
SMILESCCC(C)C1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.CCC(C)C1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.[Au+3].[Cl-].[Fe+2]
InChIInChI=1S/2C24H25NOP.Au.ClH.Fe/c2*1-3-18(2)22-17-26-24(25-22)21-15-10-16-23(21)27(19-11-6-4-7-12-19)20-13-8-5-9-14-20;;;/h2*4-16,18,22H,3,17H2,1-2H3;;1H;/q;;+3;;+2/p-1
InChIKeyQMPBLSAUTCYPCQ-UHFFFAOYSA-M
MW1037.15 g/mol
LogP6.39
Rot. Bonds12

About CID 25144259

CID 25144259 (PubChem CID 25144259) has the molecular formula C48H50AuClFeN2O2P2+4 and a molecular weight of 1037.15 g/mol.

Molecular Properties

Compound NameCID 25144259
PubChem CID25144259
Molecular FormulaC48H50AuClFeN2O2P2+4
Molecular Weight1037.15 g/mol
Exact Mass1036.20
IUPAC Name—
SMILESCCC(C)C1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.CCC(C)C1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.[Au+3].[Cl-].[Fe+2]
InChIInChI=1S/2C24H25NOP.Au.ClH.Fe/c2*1-3-18(2)22-17-26-24(25-22)21-15-10-16-23(21)27(19-11-6-4-7-12-19)20-13-8-5-9-14-20;;;/h2*4-16,18,22H,3,17H2,1-2H3;;1H;/q;;+3;;+2/p-1
InChIKeyQMPBLSAUTCYPCQ-UHFFFAOYSA-M
XLogP6.39
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.15
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 25144259?
The IUPAC name of CID 25144259 (CID 25144259) is not available.
What is the SMILES notation for CID 25144259?
The canonical SMILES for CID 25144259 is CCC(C)C1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.CCC(C)C1COC([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)=N1.[Au+3].[Cl-].[Fe+2].
What is the InChIKey of CID 25144259?
The InChIKey is QMPBLSAUTCYPCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C24H25NOP.Au.ClH.Fe/c2*1-3-18(2)22-17-26-24(25-22)21-15-10-16-23(21)27(19-11-6-4-7-12-19)20-13-8-5-9-14-20;;;/h2*4-16,18,22H,3,17H2,1-2H3;;1H;/q;;+3;;+2/p-1.
What are the key properties of CID 25144259?
CID 25144259 has a molecular weight of 1037.15 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25144259 is sourced from PubChem (CID 25144259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).