CID 11028656

C23H14MnO7Re — CID 11028656

IUPAC—
SMILESOC([C]1[CH][CH][CH][CH]1)([C]1[CH][CH][CH][CH]1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[Re]
InChIInChI=1S/C17H14O.6CO.Mn.Re/c18-17(15-10-4-5-11-15,16-12-6-7-13-16)14-8-2-1-3-9-14;6*1-2;;/h1-13,18H;;;;;;;;
InChIKeyYCSSTITVTBLJLJ-UHFFFAOYSA-N
MW643.50 g/mol
LogP2.45
Rot. Bonds3

About CID 11028656

CID 11028656 (PubChem CID 11028656) has the molecular formula C23H14MnO7Re and a molecular weight of 643.50 g/mol.

Molecular Properties

Compound NameCID 11028656
PubChem CID11028656
Molecular FormulaC23H14MnO7Re
Molecular Weight643.50 g/mol
Exact Mass643.97
IUPAC Name—
SMILESOC([C]1[CH][CH][CH][CH]1)([C]1[CH][CH][CH][CH]1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[Re]
InChIInChI=1S/C17H14O.6CO.Mn.Re/c18-17(15-10-4-5-11-15,16-12-6-7-13-16)14-8-2-1-3-9-14;6*1-2;;/h1-13,18H;;;;;;;;
InChIKeyYCSSTITVTBLJLJ-UHFFFAOYSA-N
XLogP2.45
TPSA139.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11028656?
The IUPAC name of CID 11028656 (CID 11028656) is not available.
What is the SMILES notation for CID 11028656?
The canonical SMILES for CID 11028656 is OC([C]1[CH][CH][CH][CH]1)([C]1[CH][CH][CH][CH]1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[Re].
What is the InChIKey of CID 11028656?
The InChIKey is YCSSTITVTBLJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O.6CO.Mn.Re/c18-17(15-10-4-5-11-15,16-12-6-7-13-16)14-8-2-1-3-9-14;6*1-2;;/h1-13,18H;;;;;;;;.
What are the key properties of CID 11028656?
CID 11028656 has a molecular weight of 643.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11028656 is sourced from PubChem (CID 11028656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).