CID 11491524

C52H52Fe2N2O4P2+4 — CID 11491524

IUPAC—
SMILESO.O.O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C42H38N2O2P2.2C5H5.2Fe.2H2O/c45-41(35-25-15-29-39(35)47(31-17-5-1-6-18-31)32-19-7-2-8-20-32)43-37-27-13-14-28-38(37)44-42(46)36-26-16-30-40(36)48(33-21-9-3-10-22-33)34-23-11-4-12-24-34;2*1-2-4-5-3-1;;;;/h1-12,15-26,29-30,37-38H,13-14,27-28H2,(H,43,45)(H,44,46);2*1-5H;;;2*1H2/q;;;2*+2;;/t37-,38-;;;;;;/m1....../s1
InChIKeyMYBYMQBYSIULKU-BWGBXFOASA-N
MW942.64 g/mol
LogP6.65
Rot. Bonds10

About CID 11491524

CID 11491524 (PubChem CID 11491524) has the molecular formula C52H52Fe2N2O4P2+4 and a molecular weight of 942.64 g/mol.

Molecular Properties

Compound NameCID 11491524
PubChem CID11491524
Molecular FormulaC52H52Fe2N2O4P2+4
Molecular Weight942.64 g/mol
Exact Mass942.21
IUPAC Name—
SMILESO.O.O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C42H38N2O2P2.2C5H5.2Fe.2H2O/c45-41(35-25-15-29-39(35)47(31-17-5-1-6-18-31)32-19-7-2-8-20-32)43-37-27-13-14-28-38(37)44-42(46)36-26-16-30-40(36)48(33-21-9-3-10-22-33)34-23-11-4-12-24-34;2*1-2-4-5-3-1;;;;/h1-12,15-26,29-30,37-38H,13-14,27-28H2,(H,43,45)(H,44,46);2*1-5H;;;2*1H2/q;;;2*+2;;/t37-,38-;;;;;;/m1....../s1
InChIKeyMYBYMQBYSIULKU-BWGBXFOASA-N
XLogP6.65
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.64
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11491524?
The IUPAC name of CID 11491524 (CID 11491524) is not available.
What is the SMILES notation for CID 11491524?
The canonical SMILES for CID 11491524 is O.O.O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 11491524?
The InChIKey is MYBYMQBYSIULKU-BWGBXFOASA-N. The full InChI is InChI=1S/C42H38N2O2P2.2C5H5.2Fe.2H2O/c45-41(35-25-15-29-39(35)47(31-17-5-1-6-18-31)32-19-7-2-8-20-32)43-37-27-13-14-28-38(37)44-42(46)36-26-16-30-40(36)48(33-21-9-3-10-22-33)34-23-11-4-12-24-34;2*1-2-4-5-3-1;;;;/h1-12,15-26,29-30,37-38H,13-14,27-28H2,(H,43,45)(H,44,46);2*1-5H;;;2*1H2/q;;;2*+2;;/t37-,38-;;;;;;/m1....../s1.
What are the key properties of CID 11491524?
CID 11491524 has a molecular weight of 942.64 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11491524 is sourced from PubChem (CID 11491524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).