CID 134992078

C30H31FeNO2 — CID 134992078

IUPAC—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.OC([C]1[CH][CH][CH][CH]1)(c1ccccc1)c1ccccc1.[Fe]
InChIInChI=1S/C18H15O.C12H16NO.Fe/c19-18(17-13-7-8-14-17,15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;/h1-14,19H;4-7,10H,8H2,1-3H3;/t;10-;/m.1./s1
InChIKeyJQQMHOPJMWWOAV-ZKYZXAGVSA-N
MW493.43 g/mol
LogP5.56
Rot. Bonds4

About CID 134992078

CID 134992078 (PubChem CID 134992078) has the molecular formula C30H31FeNO2 and a molecular weight of 493.43 g/mol.

Molecular Properties

Compound NameCID 134992078
PubChem CID134992078
Molecular FormulaC30H31FeNO2
Molecular Weight493.43 g/mol
Exact Mass493.17
IUPAC Name—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.OC([C]1[CH][CH][CH][CH]1)(c1ccccc1)c1ccccc1.[Fe]
InChIInChI=1S/C18H15O.C12H16NO.Fe/c19-18(17-13-7-8-14-17,15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;/h1-14,19H;4-7,10H,8H2,1-3H3;/t;10-;/m.1./s1
InChIKeyJQQMHOPJMWWOAV-ZKYZXAGVSA-N
XLogP5.56
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134992078?
The IUPAC name of CID 134992078 (CID 134992078) is not available.
What is the SMILES notation for CID 134992078?
The canonical SMILES for CID 134992078 is CC(C)(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.OC([C]1[CH][CH][CH][CH]1)(c1ccccc1)c1ccccc1.[Fe].
What is the InChIKey of CID 134992078?
The InChIKey is JQQMHOPJMWWOAV-ZKYZXAGVSA-N. The full InChI is InChI=1S/C18H15O.C12H16NO.Fe/c19-18(17-13-7-8-14-17,15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;/h1-14,19H;4-7,10H,8H2,1-3H3;/t;10-;/m.1./s1.
What are the key properties of CID 134992078?
CID 134992078 has a molecular weight of 493.43 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134992078 is sourced from PubChem (CID 134992078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).