tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane

C33H36BiN3O3 — CID 18626092

IUPACtris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane
SMILESCC1(C)COC(c2ccc([Bi](c3ccc(C4=NC(C)(C)CO4)cc3)c3ccc(C4=NC(C)(C)CO4)cc3)cc2)=N1
InChIInChI=1S/3C11H12NO.Bi/c3*1-11(2)8-13-10(12-11)9-6-4-3-5-7-9;/h3*4-7H,8H2,1-2H3;
InChIKeyJALMAULTCUZXOM-UHFFFAOYSA-N
MW731.65 g/mol
LogP3.87
Rot. Bonds6

About tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane

tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane (PubChem CID 18626092) has the molecular formula C33H36BiN3O3 and a molecular weight of 731.65 g/mol. Its IUPAC name is tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane.

Molecular Properties

Compound Nametris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane
PubChem CID18626092
Molecular FormulaC33H36BiN3O3
Molecular Weight731.65 g/mol
Exact Mass731.26
IUPAC Nametris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane
SMILESCC1(C)COC(c2ccc([Bi](c3ccc(C4=NC(C)(C)CO4)cc3)c3ccc(C4=NC(C)(C)CO4)cc3)cc2)=N1
InChIInChI=1S/3C11H12NO.Bi/c3*1-11(2)8-13-10(12-11)9-6-4-3-5-7-9;/h3*4-7H,8H2,1-2H3;
InChIKeyJALMAULTCUZXOM-UHFFFAOYSA-N
XLogP3.87
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.65
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane?
The IUPAC name of tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane (CID 18626092) is tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane.
What is the SMILES notation for tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane?
The canonical SMILES for tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane is CC1(C)COC(c2ccc([Bi](c3ccc(C4=NC(C)(C)CO4)cc3)c3ccc(C4=NC(C)(C)CO4)cc3)cc2)=N1.
What is the InChIKey of tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane?
The InChIKey is JALMAULTCUZXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H12NO.Bi/c3*1-11(2)8-13-10(12-11)9-6-4-3-5-7-9;/h3*4-7H,8H2,1-2H3;.
What are the key properties of tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane?
tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane has a molecular weight of 731.65 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]bismuthane is sourced from PubChem (CID 18626092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).