tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane

C36H39BiO6 — CID 10842932

IUPACtri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane
SMILESc1cc2c(c([Bi](c3cccc4c3OC3(CCCCC3)O4)c3cccc4c3OC3(CCCCC3)O4)c1)OC1(CCCCC1)O2
InChIInChI=1S/3C12H13O2.Bi/c3*1-4-8-12(9-5-1)13-10-6-2-3-7-11(10)14-12;/h3*2-3,6H,1,4-5,8-9H2;
InChIKeyRVBCSGBAUFYCRA-UHFFFAOYSA-N
MW776.68 g/mol
LogP6.50
Rot. Bonds3

About tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane

tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane (PubChem CID 10842932) has the molecular formula C36H39BiO6 and a molecular weight of 776.68 g/mol. Its IUPAC name is tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane.

Molecular Properties

Compound Nametri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane
PubChem CID10842932
Molecular FormulaC36H39BiO6
Molecular Weight776.68 g/mol
Exact Mass776.26
IUPAC Nametri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane
SMILESc1cc2c(c([Bi](c3cccc4c3OC3(CCCCC3)O4)c3cccc4c3OC3(CCCCC3)O4)c1)OC1(CCCCC1)O2
InChIInChI=1S/3C12H13O2.Bi/c3*1-4-8-12(9-5-1)13-10-6-2-3-7-11(10)14-12;/h3*2-3,6H,1,4-5,8-9H2;
InChIKeyRVBCSGBAUFYCRA-UHFFFAOYSA-N
XLogP6.50
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.68
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpiperazine
CID 10779729
4-deuteriospiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 10655331
1-phenyl-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylethanol
CID 14809017
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
spiro[3,4-dihydrochromene-2,2'-oxane]
CID 25016653
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
5-ethenylspiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
CID 171601557
copper(1+);spiro[5H-1,3-benzodioxol-5-ide-2,1'-cyclohexane]
CID 15970108
4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 90181155
4,7-dimethylspiro[1,3-benzodioxole-2,1'-cyclopentane];ethane
CID 144634399
5-bromospiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 15700682
6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
CID 172559859

Frequently Asked Questions

What is the IUPAC name of tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane?
The IUPAC name of tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane (CID 10842932) is tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane.
What is the SMILES notation for tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane?
The canonical SMILES for tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane is c1cc2c(c([Bi](c3cccc4c3OC3(CCCCC3)O4)c3cccc4c3OC3(CCCCC3)O4)c1)OC1(CCCCC1)O2.
What is the InChIKey of tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane?
The InChIKey is RVBCSGBAUFYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H13O2.Bi/c3*1-4-8-12(9-5-1)13-10-6-2-3-7-11(10)14-12;/h3*2-3,6H,1,4-5,8-9H2;.
What are the key properties of tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane?
tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane has a molecular weight of 776.68 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tri(spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl)bismuthane is sourced from PubChem (CID 10842932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).