CID 11366061

C42H36Fe3+6 — CID 11366061

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2cc(/C=C/[C]3[CH][CH][CH][CH]3)cc(/C=C/[C]3[CH][CH][CH][CH]3)c2)[CH]1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C27H21.3C5H5.3Fe/c1-2-8-22(7-1)13-16-25-19-26(17-14-23-9-3-4-10-23)21-27(20-25)18-15-24-11-5-6-12-24;3*1-2-4-5-3-1;;;/h1-21H;3*1-5H;;;/q;;;;3*+2/b16-13+,17-14+,18-15+;;;;;;
InChIKeyQMKWBYPUBUSFRZ-DNMVDEDJSA-N
MW708.29 g/mol
LogP9.00
Rot. Bonds6

About CID 11366061

CID 11366061 (PubChem CID 11366061) has the molecular formula C42H36Fe3+6 and a molecular weight of 708.29 g/mol.

Molecular Properties

Compound NameCID 11366061
PubChem CID11366061
Molecular FormulaC42H36Fe3+6
Molecular Weight708.29 g/mol
Exact Mass708.08
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2cc(/C=C/[C]3[CH][CH][CH][CH]3)cc(/C=C/[C]3[CH][CH][CH][CH]3)c2)[CH]1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C27H21.3C5H5.3Fe/c1-2-8-22(7-1)13-16-25-19-26(17-14-23-9-3-4-10-23)21-27(20-25)18-15-24-11-5-6-12-24;3*1-2-4-5-3-1;;;/h1-21H;3*1-5H;;;/q;;;;3*+2/b16-13+,17-14+,18-15+;;;;;;
InChIKeyQMKWBYPUBUSFRZ-DNMVDEDJSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.29
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 11280912
CID 11280912
[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-ferrocene
CID 131700222
CID 11119775
CID 11119775
CID 23631578
CID 23631578
CID 16655501
CID 16655501
CID 10866121
CID 10866121
CID 71713496
CID 71713496
CID 57408999
CID 57408999
CID 11016087
CID 11016087
CID 11233835
CID 11233835
CID 11426392
CID 11426392
1,3,5-tris[2-(3,5-dimethylphenyl)ethenyl]benzene
CID 71422497

Frequently Asked Questions

What is the IUPAC name of CID 11366061?
The IUPAC name of CID 11366061 (CID 11366061) is not available.
What is the SMILES notation for CID 11366061?
The canonical SMILES for CID 11366061 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2cc(/C=C/[C]3[CH][CH][CH][CH]3)cc(/C=C/[C]3[CH][CH][CH][CH]3)c2)[CH]1.[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of CID 11366061?
The InChIKey is QMKWBYPUBUSFRZ-DNMVDEDJSA-N. The full InChI is InChI=1S/C27H21.3C5H5.3Fe/c1-2-8-22(7-1)13-16-25-19-26(17-14-23-9-3-4-10-23)21-27(20-25)18-15-24-11-5-6-12-24;3*1-2-4-5-3-1;;;/h1-21H;3*1-5H;;;/q;;;;3*+2/b16-13+,17-14+,18-15+;;;;;;.
What are the key properties of CID 11366061?
CID 11366061 has a molecular weight of 708.29 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11366061 is sourced from PubChem (CID 11366061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).