tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane

C30H27S3Sb — CID 172689484

IUPACtris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane
SMILESC=CC=Cc1ccc(S[Sb](Sc2ccc(C=CC=C)cc2)Sc2ccc(C=CC=C)cc2)cc1
InChIInChI=1S/3C10H10S.Sb/c3*1-2-3-4-9-5-7-10(11)8-6-9;/h3*2-8,11H,1H2;/q;;;+3/p-3
InChIKeyBMDNCIUGJXNENN-UHFFFAOYSA-K
MW605.51 g/mol
LogP9.95
Rot. Bonds12

About tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane

tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane (PubChem CID 172689484) has the molecular formula C30H27S3Sb and a molecular weight of 605.51 g/mol. Its IUPAC name is tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane.

Molecular Properties

Compound Nametris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane
PubChem CID172689484
Molecular FormulaC30H27S3Sb
Molecular Weight605.51 g/mol
Exact Mass604.03
IUPAC Nametris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane
SMILESC=CC=Cc1ccc(S[Sb](Sc2ccc(C=CC=C)cc2)Sc2ccc(C=CC=C)cc2)cc1
InChIInChI=1S/3C10H10S.Sb/c3*1-2-3-4-9-5-7-10(11)8-6-9;/h3*2-8,11H,1H2;/q;;;+3/p-3
InChIKeyBMDNCIUGJXNENN-UHFFFAOYSA-K
XLogP9.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.51
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane?
The IUPAC name of tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane (CID 172689484) is tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane.
What is the SMILES notation for tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane?
The canonical SMILES for tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane is C=CC=Cc1ccc(S[Sb](Sc2ccc(C=CC=C)cc2)Sc2ccc(C=CC=C)cc2)cc1.
What is the InChIKey of tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane?
The InChIKey is BMDNCIUGJXNENN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H10S.Sb/c3*1-2-3-4-9-5-7-10(11)8-6-9;/h3*2-8,11H,1H2;/q;;;+3/p-3.
What are the key properties of tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane?
tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane has a molecular weight of 605.51 g/mol, XLogP of 9.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(4-buta-1,3-dienylphenyl)sulfanyl]stibane is sourced from PubChem (CID 172689484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).