tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane

C36H51BiS3 — CID 87489320

IUPACtris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane
SMILESCC(C)c1cccc(C(C)C)c1S[Bi](Sc1c(C(C)C)cccc1C(C)C)Sc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/3C12H18S.Bi/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h3*5-9,13H,1-4H3;/q;;;+3/p-3
InChIKeyAPFFDXCTTIOQTQ-UHFFFAOYSA-K
MW788.98 g/mol
LogP13.09
Rot. Bonds12

About tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane

tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane (PubChem CID 87489320) has the molecular formula C36H51BiS3 and a molecular weight of 788.98 g/mol. Its IUPAC name is tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane.

Molecular Properties

Compound Nametris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane
PubChem CID87489320
Molecular FormulaC36H51BiS3
Molecular Weight788.98 g/mol
Exact Mass788.30
IUPAC Nametris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane
SMILESCC(C)c1cccc(C(C)C)c1S[Bi](Sc1c(C(C)C)cccc1C(C)C)Sc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/3C12H18S.Bi/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h3*5-9,13H,1-4H3;/q;;;+3/p-3
InChIKeyAPFFDXCTTIOQTQ-UHFFFAOYSA-K
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.98
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane?
The IUPAC name of tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane (CID 87489320) is tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane.
What is the SMILES notation for tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane?
The canonical SMILES for tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane is CC(C)c1cccc(C(C)C)c1S[Bi](Sc1c(C(C)C)cccc1C(C)C)Sc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane?
The InChIKey is APFFDXCTTIOQTQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H18S.Bi/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;/h3*5-9,13H,1-4H3;/q;;;+3/p-3.
What are the key properties of tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane?
tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane has a molecular weight of 788.98 g/mol, XLogP of 13.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[2,6-di(propan-2-yl)phenyl]sulfanyl]bismuthane is sourced from PubChem (CID 87489320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).