CID 10652121

C32H42FeN2O3Sn+2 — CID 10652121

IUPAC—
SMILESCCCC[Sn+](CCCC)CCCC.COc1cc([N+](=O)[O-])c2ncc([C]3[CH][CH][CH][CH]3)cc2c1.[C-]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H11N2O3.C5H4.3C4H9.Fe.Sn/c1-20-13-7-11-6-12(10-4-2-3-5-10)9-16-15(11)14(8-13)17(18)19;1-2-4-5-3-1;3*1-3-4-2;;/h2-9H,1H3;1-4H;3*1,3-4H2,2H3;;/q;-1;;;;+2;+1
InChIKeyPKJJPJCTPGQLDT-UHFFFAOYSA-N
MW677.26 g/mol
LogP8.68
Rot. Bonds12

About CID 10652121

CID 10652121 (PubChem CID 10652121) has the molecular formula C32H42FeN2O3Sn+2 and a molecular weight of 677.26 g/mol.

Molecular Properties

Compound NameCID 10652121
PubChem CID10652121
Molecular FormulaC32H42FeN2O3Sn+2
Molecular Weight677.26 g/mol
Exact Mass678.16
IUPAC Name—
SMILESCCCC[Sn+](CCCC)CCCC.COc1cc([N+](=O)[O-])c2ncc([C]3[CH][CH][CH][CH]3)cc2c1.[C-]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H11N2O3.C5H4.3C4H9.Fe.Sn/c1-20-13-7-11-6-12(10-4-2-3-5-10)9-16-15(11)14(8-13)17(18)19;1-2-4-5-3-1;3*1-3-4-2;;/h2-9H,1H3;1-4H;3*1,3-4H2,2H3;;/q;-1;;;;+2;+1
InChIKeyPKJJPJCTPGQLDT-UHFFFAOYSA-N
XLogP8.68
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.26
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10652121?
The IUPAC name of CID 10652121 (CID 10652121) is not available.
What is the SMILES notation for CID 10652121?
The canonical SMILES for CID 10652121 is CCCC[Sn+](CCCC)CCCC.COc1cc([N+](=O)[O-])c2ncc([C]3[CH][CH][CH][CH]3)cc2c1.[C-]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10652121?
The InChIKey is PKJJPJCTPGQLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N2O3.C5H4.3C4H9.Fe.Sn/c1-20-13-7-11-6-12(10-4-2-3-5-10)9-16-15(11)14(8-13)17(18)19;1-2-4-5-3-1;3*1-3-4-2;;/h2-9H,1H3;1-4H;3*1,3-4H2,2H3;;/q;-1;;;;+2;+1.
What are the key properties of CID 10652121?
CID 10652121 has a molecular weight of 677.26 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10652121 is sourced from PubChem (CID 10652121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).