CID 10527161

C29H22FeO+2 — CID 10527161

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2(c3ccccc3)C=Cc3c(ccc4ccccc34)O2)[CH]1.[Fe+2]
InChIInChI=1S/C24H17O.C5H5.Fe/c1-2-9-19(10-3-1)24(20-11-5-6-12-20)17-16-22-21-13-7-4-8-18(21)14-15-23(22)25-24;1-2-4-5-3-1;/h1-17H;1-5H;/q;;+2
InChIKeyVWALLYUANCYRFT-UHFFFAOYSA-N
MW442.34 g/mol
LogP6.57
Rot. Bonds2

About CID 10527161

CID 10527161 (PubChem CID 10527161) has the molecular formula C29H22FeO+2 and a molecular weight of 442.34 g/mol.

Molecular Properties

Compound NameCID 10527161
PubChem CID10527161
Molecular FormulaC29H22FeO+2
Molecular Weight442.34 g/mol
Exact Mass442.10
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2(c3ccccc3)C=Cc3c(ccc4ccccc34)O2)[CH]1.[Fe+2]
InChIInChI=1S/C24H17O.C5H5.Fe/c1-2-9-19(10-3-1)24(20-11-5-6-12-20)17-16-22-21-13-7-4-8-18(21)14-15-23(22)25-24;1-2-4-5-3-1;/h1-17H;1-5H;/q;;+2
InChIKeyVWALLYUANCYRFT-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)benzo[f]chromene
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Frequently Asked Questions

What is the IUPAC name of CID 10527161?
The IUPAC name of CID 10527161 (CID 10527161) is not available.
What is the SMILES notation for CID 10527161?
The canonical SMILES for CID 10527161 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2(c3ccccc3)C=Cc3c(ccc4ccccc34)O2)[CH]1.[Fe+2].
What is the InChIKey of CID 10527161?
The InChIKey is VWALLYUANCYRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17O.C5H5.Fe/c1-2-9-19(10-3-1)24(20-11-5-6-12-20)17-16-22-21-13-7-4-8-18(21)14-15-23(22)25-24;1-2-4-5-3-1;/h1-17H;1-5H;/q;;+2.
What are the key properties of CID 10527161?
CID 10527161 has a molecular weight of 442.34 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10527161 is sourced from PubChem (CID 10527161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).