CID 11134784

C31H34FeO2+2 — CID 11134784

IUPAC—
SMILESCCC([C]1[CH][CH][CH][CH]1)=C(c1ccc(O)cc1)c1ccc(O)cc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe+2]
InChIInChI=1S/C21H19O2.C10H15.Fe/c1-2-20(15-5-3-4-6-15)21(16-7-11-18(22)12-8-16)17-9-13-19(23)14-10-17;1-6-7(2)9(4)10(5)8(6)3;/h3-14,22-23H,2H2,1H3;1-5H3;/q;;+2
InChIKeyDBQVQNSXEWMGTO-UHFFFAOYSA-N
MW494.46 g/mol
LogP7.68
Rot. Bonds4

About CID 11134784

CID 11134784 (PubChem CID 11134784) has the molecular formula C31H34FeO2+2 and a molecular weight of 494.46 g/mol.

Molecular Properties

Compound NameCID 11134784
PubChem CID11134784
Molecular FormulaC31H34FeO2+2
Molecular Weight494.46 g/mol
Exact Mass494.19
IUPAC Name—
SMILESCCC([C]1[CH][CH][CH][CH]1)=C(c1ccc(O)cc1)c1ccc(O)cc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe+2]
InChIInChI=1S/C21H19O2.C10H15.Fe/c1-2-20(15-5-3-4-6-15)21(16-7-11-18(22)12-8-16)17-9-13-19(23)14-10-17;1-6-7(2)9(4)10(5)8(6)3;/h3-14,22-23H,2H2,1H3;1-5H3;/q;;+2
InChIKeyDBQVQNSXEWMGTO-UHFFFAOYSA-N
XLogP7.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 11134784?
The IUPAC name of CID 11134784 (CID 11134784) is not available.
What is the SMILES notation for CID 11134784?
The canonical SMILES for CID 11134784 is CCC([C]1[CH][CH][CH][CH]1)=C(c1ccc(O)cc1)c1ccc(O)cc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe+2].
What is the InChIKey of CID 11134784?
The InChIKey is DBQVQNSXEWMGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O2.C10H15.Fe/c1-2-20(15-5-3-4-6-15)21(16-7-11-18(22)12-8-16)17-9-13-19(23)14-10-17;1-6-7(2)9(4)10(5)8(6)3;/h3-14,22-23H,2H2,1H3;1-5H3;/q;;+2.
What are the key properties of CID 11134784?
CID 11134784 has a molecular weight of 494.46 g/mol, XLogP of 7.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11134784 is sourced from PubChem (CID 11134784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).