CID 62706137

C22H18BBrFeP+2 — CID 62706137

IUPAC—
SMILESBrc1ccccc1[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.[B].[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H13BrP.C5H5.B.Fe/c18-16-12-6-7-13-17(16)19(15-10-4-5-11-15)14-8-2-1-3-9-14;1-2-4-5-3-1;;/h1-13H;1-5H;;/q;;;+2/t19-;;;/m0.../s1
InChIKeyYQANQQNBOWKAFO-VLEZWVESSA-N
MW459.92 g/mol
LogP4.88
Rot. Bonds3

About CID 62706137

CID 62706137 (PubChem CID 62706137) has the molecular formula C22H18BBrFeP+2 and a molecular weight of 459.92 g/mol.

Molecular Properties

Compound NameCID 62706137
PubChem CID62706137
Molecular FormulaC22H18BBrFeP+2
Molecular Weight459.92 g/mol
Exact Mass458.98
IUPAC Name—
SMILESBrc1ccccc1[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.[B].[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H13BrP.C5H5.B.Fe/c18-16-12-6-7-13-17(16)19(15-10-4-5-11-15)14-8-2-1-3-9-14;1-2-4-5-3-1;;/h1-13H;1-5H;;/q;;;+2/t19-;;;/m0.../s1
InChIKeyYQANQQNBOWKAFO-VLEZWVESSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten
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(2-diphenylphosphanylphenyl)-diphenylphosphane;titanium
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(2-bromophenyl)-phenyl-propan-2-ylphosphane
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Frequently Asked Questions

What is the IUPAC name of CID 62706137?
The IUPAC name of CID 62706137 (CID 62706137) is not available.
What is the SMILES notation for CID 62706137?
The canonical SMILES for CID 62706137 is Brc1ccccc1[P@]([C]1[CH][CH][CH][CH]1)c1ccccc1.[B].[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 62706137?
The InChIKey is YQANQQNBOWKAFO-VLEZWVESSA-N. The full InChI is InChI=1S/C17H13BrP.C5H5.B.Fe/c18-16-12-6-7-13-17(16)19(15-10-4-5-11-15)14-8-2-1-3-9-14;1-2-4-5-3-1;;/h1-13H;1-5H;;/q;;;+2/t19-;;;/m0.../s1.
What are the key properties of CID 62706137?
CID 62706137 has a molecular weight of 459.92 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 62706137 is sourced from PubChem (CID 62706137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).