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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Related Compounds

4-[(1Z)-buta-1,3-dienyl]phenol
CID 45082834
4-buta-1,3-dienylaniline
CID 59878075
1-buta-1,3-dienyl-4-(4-buta-1,3-dienylphenoxy)benzene
CID 73415199
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
1-[(1E)-buta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 11148298
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid
CID 143366229
[3,5-bis[bis[(4-ethenylphenyl)sulfanyl]stibanyl]phenyl]-bis[(4-ethenylphenyl)sulfanyl]stibane
CID 172769796
CID 145489574
CID 145489574
4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline
CID 144942639

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).