tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane

C60H51BiS3 — CID 87490196

IUPACtris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane
SMILESCc1ccc(-c2cccc(-c3ccc(C)cc3)c2S[Bi](Sc2c(-c3ccc(C)cc3)cccc2-c2ccc(C)cc2)Sc2c(-c3ccc(C)cc3)cccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/3C20H18S.Bi/c3*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21)17-12-8-15(2)9-13-17;/h3*3-13,21H,1-2H3;/q;;;+3/p-3
InChIKeyGAAKTNYKWBRFBI-UHFFFAOYSA-K
MW1077.25 g/mol
LogP18.20
Rot. Bonds12

About tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane

tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane (PubChem CID 87490196) has the molecular formula C60H51BiS3 and a molecular weight of 1077.25 g/mol. Its IUPAC name is tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane.

Molecular Properties

Compound Nametris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane
PubChem CID87490196
Molecular FormulaC60H51BiS3
Molecular Weight1077.25 g/mol
Exact Mass1076.30
IUPAC Nametris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane
SMILESCc1ccc(-c2cccc(-c3ccc(C)cc3)c2S[Bi](Sc2c(-c3ccc(C)cc3)cccc2-c2ccc(C)cc2)Sc2c(-c3ccc(C)cc3)cccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/3C20H18S.Bi/c3*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21)17-12-8-15(2)9-13-17;/h3*3-13,21H,1-2H3;/q;;;+3/p-3
InChIKeyGAAKTNYKWBRFBI-UHFFFAOYSA-K
XLogP18.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.25
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane?
The IUPAC name of tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane (CID 87490196) is tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane.
What is the SMILES notation for tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane?
The canonical SMILES for tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane is Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2S[Bi](Sc2c(-c3ccc(C)cc3)cccc2-c2ccc(C)cc2)Sc2c(-c3ccc(C)cc3)cccc2-c2ccc(C)cc2)cc1.
What is the InChIKey of tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane?
The InChIKey is GAAKTNYKWBRFBI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H18S.Bi/c3*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21)17-12-8-15(2)9-13-17;/h3*3-13,21H,1-2H3;/q;;;+3/p-3.
What are the key properties of tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane?
tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane has a molecular weight of 1077.25 g/mol, XLogP of 18.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[2,6-bis(4-methylphenyl)phenyl]sulfanyl]bismuthane is sourced from PubChem (CID 87490196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).