CID 11386098

C28H28FeNOP+2 — CID 11386098

IUPAC—
SMILESO=C([C]1[CH][CH][CH][CH]1)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H23NOP.C5H5.Fe/c25-23(19-10-7-8-11-19)24-17-9-12-20(24)18-26(21-13-3-1-4-14-21)22-15-5-2-6-16-22;1-2-4-5-3-1;/h1-8,10-11,13-16,20H,9,12,17-18H2;1-5H;/q;;+2/t20-;;/m0../s1
InChIKeyAQKGKLNLRDQEFW-FJSYBICCSA-N
MW481.36 g/mol
LogP4.53
Rot. Bonds5

About CID 11386098

CID 11386098 (PubChem CID 11386098) has the molecular formula C28H28FeNOP+2 and a molecular weight of 481.36 g/mol.

Molecular Properties

Compound NameCID 11386098
PubChem CID11386098
Molecular FormulaC28H28FeNOP+2
Molecular Weight481.36 g/mol
Exact Mass481.12
IUPAC Name—
SMILESO=C([C]1[CH][CH][CH][CH]1)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H23NOP.C5H5.Fe/c25-23(19-10-7-8-11-19)24-17-9-12-20(24)18-26(21-13-3-1-4-14-21)22-15-5-2-6-16-22;1-2-4-5-3-1;/h1-8,10-11,13-16,20H,9,12,17-18H2;1-5H;/q;;+2/t20-;;/m0../s1
InChIKeyAQKGKLNLRDQEFW-FJSYBICCSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 11386098?
The IUPAC name of CID 11386098 (CID 11386098) is not available.
What is the SMILES notation for CID 11386098?
The canonical SMILES for CID 11386098 is O=C([C]1[CH][CH][CH][CH]1)N1CCC[C@H]1CP(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11386098?
The InChIKey is AQKGKLNLRDQEFW-FJSYBICCSA-N. The full InChI is InChI=1S/C23H23NOP.C5H5.Fe/c25-23(19-10-7-8-11-19)24-17-9-12-20(24)18-26(21-13-3-1-4-14-21)22-15-5-2-6-16-22;1-2-4-5-3-1;/h1-8,10-11,13-16,20H,9,12,17-18H2;1-5H;/q;;+2/t20-;;/m0../s1.
What are the key properties of CID 11386098?
CID 11386098 has a molecular weight of 481.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11386098 is sourced from PubChem (CID 11386098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).