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

C42H63BiS3 — CID 87489777

IUPACtris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane
SMILESCCC(C)c1cccc(C(C)CC)c1S[Bi](Sc1c(C(C)CC)cccc1C(C)CC)Sc1c(C(C)CC)cccc1C(C)CC
InChIInChI=1S/3C14H22S.Bi/c3*1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2;/h3*7-11,15H,5-6H2,1-4H3;/q;;;+3/p-3
InChIKeyKHOWVHGLTAJPOU-UHFFFAOYSA-K
MW873.15 g/mol
LogP15.43
Rot. Bonds18

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

tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane (PubChem CID 87489777) has the molecular formula C42H63BiS3 and a molecular weight of 873.15 g/mol. Its IUPAC name is tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane.

Molecular Properties

Compound Nametris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane
PubChem CID87489777
Molecular FormulaC42H63BiS3
Molecular Weight873.15 g/mol
Exact Mass872.39
IUPAC Nametris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane
SMILESCCC(C)c1cccc(C(C)CC)c1S[Bi](Sc1c(C(C)CC)cccc1C(C)CC)Sc1c(C(C)CC)cccc1C(C)CC
InChIInChI=1S/3C14H22S.Bi/c3*1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2;/h3*7-11,15H,5-6H2,1-4H3;/q;;;+3/p-3
InChIKeyKHOWVHGLTAJPOU-UHFFFAOYSA-K
XLogP15.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.15
LogP ≤ 515.43
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(butan-2-yl)phenyl]sulfanyl]bismuthane?
The IUPAC name of tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane (CID 87489777) is tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane.
What is the SMILES notation for tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane?
The canonical SMILES for tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane is CCC(C)c1cccc(C(C)CC)c1S[Bi](Sc1c(C(C)CC)cccc1C(C)CC)Sc1c(C(C)CC)cccc1C(C)CC.
What is the InChIKey of tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane?
The InChIKey is KHOWVHGLTAJPOU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H22S.Bi/c3*1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2;/h3*7-11,15H,5-6H2,1-4H3;/q;;;+3/p-3.
What are the key properties of tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane?
tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane has a molecular weight of 873.15 g/mol, XLogP of 15.43, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[2,6-di(butan-2-yl)phenyl]sulfanyl]bismuthane is sourced from PubChem (CID 87489777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).