tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane

C60H51BiO6S3 — CID 87490956

IUPACtris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane
SMILESCOc1cccc(-c2cccc(-c3cccc(OC)c3)c2S[Bi](Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)c1
InChIInChI=1S/3C20H18O2S.Bi/c3*1-21-16-8-3-6-14(12-16)18-10-5-11-19(20(18)23)15-7-4-9-17(13-15)22-2;/h3*3-13,23H,1-2H3;/q;;;+3/p-3
InChIKeyLJZRKUADUVPBFG-UHFFFAOYSA-K
MW1173.24 g/mol
LogP16.40
Rot. Bonds18

About tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane

tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane (PubChem CID 87490956) has the molecular formula C60H51BiO6S3 and a molecular weight of 1173.24 g/mol. Its IUPAC name is tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane.

Molecular Properties

Compound Nametris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane
PubChem CID87490956
Molecular FormulaC60H51BiO6S3
Molecular Weight1173.24 g/mol
Exact Mass1172.27
IUPAC Nametris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane
SMILESCOc1cccc(-c2cccc(-c3cccc(OC)c3)c2S[Bi](Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)c1
InChIInChI=1S/3C20H18O2S.Bi/c3*1-21-16-8-3-6-14(12-16)18-10-5-11-19(20(18)23)15-7-4-9-17(13-15)22-2;/h3*3-13,23H,1-2H3;/q;;;+3/p-3
InChIKeyLJZRKUADUVPBFG-UHFFFAOYSA-K
XLogP16.40
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.24
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane?
The IUPAC name of tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane (CID 87490956) is tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane.
What is the SMILES notation for tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane?
The canonical SMILES for tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane is COc1cccc(-c2cccc(-c3cccc(OC)c3)c2S[Bi](Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)Sc2c(-c3cccc(OC)c3)cccc2-c2cccc(OC)c2)c1.
What is the InChIKey of tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane?
The InChIKey is LJZRKUADUVPBFG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H18O2S.Bi/c3*1-21-16-8-3-6-14(12-16)18-10-5-11-19(20(18)23)15-7-4-9-17(13-15)22-2;/h3*3-13,23H,1-2H3;/q;;;+3/p-3.
What are the key properties of tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane?
tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane has a molecular weight of 1173.24 g/mol, XLogP of 16.40, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[2,6-bis(3-methoxyphenyl)phenyl]sulfanyl]bismuthane is sourced from PubChem (CID 87490956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).