tris(2,4,5-trifluoro-3-methylphenyl)bismuthane

C21H12BiF9 — CID 22568440

IUPACtris(2,4,5-trifluoro-3-methylphenyl)bismuthane
SMILESCc1c(F)c(F)cc([Bi](c2cc(F)c(F)c(C)c2F)c2cc(F)c(F)c(C)c2F)c1F
InChIInChI=1S/3C7H4F3.Bi/c3*1-4-5(8)2-3-6(9)7(4)10;/h3*3H,1H3;
InChIKeyVJFSPAZWLQTVTG-UHFFFAOYSA-N
MW644.29 g/mol
LogP4.38
Rot. Bonds3

About tris(2,4,5-trifluoro-3-methylphenyl)bismuthane

tris(2,4,5-trifluoro-3-methylphenyl)bismuthane (PubChem CID 22568440) has the molecular formula C21H12BiF9 and a molecular weight of 644.29 g/mol. Its IUPAC name is tris(2,4,5-trifluoro-3-methylphenyl)bismuthane.

Molecular Properties

Compound Nametris(2,4,5-trifluoro-3-methylphenyl)bismuthane
PubChem CID22568440
Molecular FormulaC21H12BiF9
Molecular Weight644.29 g/mol
Exact Mass644.06
IUPAC Nametris(2,4,5-trifluoro-3-methylphenyl)bismuthane
SMILESCc1c(F)c(F)cc([Bi](c2cc(F)c(F)c(C)c2F)c2cc(F)c(F)c(C)c2F)c1F
InChIInChI=1S/3C7H4F3.Bi/c3*1-4-5(8)2-3-6(9)7(4)10;/h3*3H,1H3;
InChIKeyVJFSPAZWLQTVTG-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,4,5-trifluoro-3-methylphenyl)bismuthane?
The IUPAC name of tris(2,4,5-trifluoro-3-methylphenyl)bismuthane (CID 22568440) is tris(2,4,5-trifluoro-3-methylphenyl)bismuthane.
What is the SMILES notation for tris(2,4,5-trifluoro-3-methylphenyl)bismuthane?
The canonical SMILES for tris(2,4,5-trifluoro-3-methylphenyl)bismuthane is Cc1c(F)c(F)cc([Bi](c2cc(F)c(F)c(C)c2F)c2cc(F)c(F)c(C)c2F)c1F.
What is the InChIKey of tris(2,4,5-trifluoro-3-methylphenyl)bismuthane?
The InChIKey is VJFSPAZWLQTVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H4F3.Bi/c3*1-4-5(8)2-3-6(9)7(4)10;/h3*3H,1H3;.
What are the key properties of tris(2,4,5-trifluoro-3-methylphenyl)bismuthane?
tris(2,4,5-trifluoro-3-methylphenyl)bismuthane has a molecular weight of 644.29 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4,5-trifluoro-3-methylphenyl)bismuthane is sourced from PubChem (CID 22568440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).