diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth

C23H22BiFO4 — CID 177271067

IUPACdiacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth
SMILESCC(=O)O[Bi](OC(C)=O)(c1ccccc1)(c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C7H7.C6H4F.C6H5.2C2H4O2.Bi/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2*1-2(3)4;/h3-6H,1H3;2-5H;1-5H;2*1H3,(H,3,4);/q;;;;;+2/p-2
InChIKeyJWAJBLHJUMBSFC-UHFFFAOYSA-L
MW590.40 g/mol
LogP2.68
Rot. Bonds5

About diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth

diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth (PubChem CID 177271067) has the molecular formula C23H22BiFO4 and a molecular weight of 590.40 g/mol. Its IUPAC name is diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth.

Molecular Properties

Compound Namediacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth
PubChem CID177271067
Molecular FormulaC23H22BiFO4
Molecular Weight590.40 g/mol
Exact Mass590.13
IUPAC Namediacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth
SMILESCC(=O)O[Bi](OC(C)=O)(c1ccccc1)(c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C7H7.C6H4F.C6H5.2C2H4O2.Bi/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2*1-2(3)4;/h3-6H,1H3;2-5H;1-5H;2*1H3,(H,3,4);/q;;;;;+2/p-2
InChIKeyJWAJBLHJUMBSFC-UHFFFAOYSA-L
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth?
The IUPAC name of diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth (CID 177271067) is diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth.
What is the SMILES notation for diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth?
The canonical SMILES for diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth is CC(=O)O[Bi](OC(C)=O)(c1ccccc1)(c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth?
The InChIKey is JWAJBLHJUMBSFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H7.C6H4F.C6H5.2C2H4O2.Bi/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2*1-2(3)4;/h3-6H,1H3;2-5H;1-5H;2*1H3,(H,3,4);/q;;;;;+2/p-2.
What are the key properties of diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth?
diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth has a molecular weight of 590.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyloxy-(4-fluorophenyl)-(4-methylphenyl)-phenylbismuth is sourced from PubChem (CID 177271067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).