[4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese

C22H12AsBrMnO4 — CID 71354205

IUPAC[4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese
SMILESO=C=C1C(=C=O)C(Br)=CC([As](=C=O)(c2ccccc2)c2ccccc2)C1=C=O.[Mn]
InChIInChI=1S/C22H12AsBrO4.Mn/c24-22-11-21(19(13-26)18(12-25)20(22)14-27)23(15-28,16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-11,21H;
InChIKeyRLDDEXYIBNAXAX-UHFFFAOYSA-N
MW550.10 g/mol
LogP1.83
Rot. Bonds3

About [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese

[4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese (PubChem CID 71354205) has the molecular formula C22H12AsBrMnO4 and a molecular weight of 550.10 g/mol. Its IUPAC name is [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese.

Molecular Properties

Compound Name[4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese
PubChem CID71354205
Molecular FormulaC22H12AsBrMnO4
Molecular Weight550.10 g/mol
Exact Mass548.85
IUPAC Name[4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese
SMILESO=C=C1C(=C=O)C(Br)=CC([As](=C=O)(c2ccccc2)c2ccccc2)C1=C=O.[Mn]
InChIInChI=1S/C22H12AsBrO4.Mn/c24-22-11-21(19(13-26)18(12-25)20(22)14-27)23(15-28,16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-11,21H;
InChIKeyRLDDEXYIBNAXAX-UHFFFAOYSA-N
XLogP1.83
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese?
The IUPAC name of [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese (CID 71354205) is [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese.
What is the SMILES notation for [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese?
The canonical SMILES for [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese is O=C=C1C(=C=O)C(Br)=CC([As](=C=O)(c2ccccc2)c2ccccc2)C1=C=O.[Mn].
What is the InChIKey of [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese?
The InChIKey is RLDDEXYIBNAXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12AsBrO4.Mn/c24-22-11-21(19(13-26)18(12-25)20(22)14-27)23(15-28,16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-11,21H;.
What are the key properties of [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese?
[4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese has a molecular weight of 550.10 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5,6-bis(oxomethylidene)-2-[oxomethylidene(diphenyl)-λ5-arsanyl]cyclohex-3-en-1-ylidene]methanone;manganese is sourced from PubChem (CID 71354205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).