dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate)

C42H52O12Sn — CID 67922455

About dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate)

dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate) (PubChem CID 67922455) has the molecular formula C42H52O12Sn and a molecular weight of 867.58 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate).

Molecular Properties

• Compound Name: dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate)
• PubChem CID: 67922455
• Molecular Formula: C42H52O12Sn
• Molecular Weight: 867.58 g/mol
• Exact Mass: 868.25
• IUPAC Name: dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate)
• SMILES: CCCC[Sn+2]CCCC.O=C(O)Cc1ccc(O)cc1.O=C(O)Cc1ccc(O)cc1.O=C([O-])CCc1ccc(O)cc1.O=C([O-])CCc1ccc(O)cc1
• InChI: InChI=1S/2C9H10O3.2C8H8O3.2C4H9.Sn/c2*10-8-4-1-7(2-5-8)3-6-9(11)12;2*9-7-3-1-6(2-4-7)5-8(10)11;2*1-3-4-2;/h2*1-2,4-5,10H,3,6H2,(H,11,12);2*1-4,9H,5H2,(H,10,11);2*1,3-4H2,2H3;/q;;;;;;+2/p-2
• InChIKey: MTPXIDGJEXBGOP-UHFFFAOYSA-L
• XLogP: 5.32
• TPSA: 235.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate)?

The IUPAC name of dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate) (CID 67922455) is dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate).

What is the SMILES notation for dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate)?

The canonical SMILES for dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate) is CCCC[Sn+2]CCCC.O=C(O)Cc1ccc(O)cc1.O=C(O)Cc1ccc(O)cc1.O=C([O-])CCc1ccc(O)cc1.O=C([O-])CCc1ccc(O)cc1.

What is the InChIKey of dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate)?

The InChIKey is MTPXIDGJEXBGOP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O3.2C8H8O3.2C4H9.Sn/c2*10-8-4-1-7(2-5-8)3-6-9(11)12;2*9-7-3-1-6(2-4-7)5-8(10)11;2*1-3-4-2;/h2*1-2,4-5,10H,3,6H2,(H,11,12);2*1-4,9H,5H2,(H,10,11);2*1,3-4H2,2H3;/q;;;;;;+2/p-2.

What are the key properties of dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate)?

dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate) has a molecular weight of 867.58 g/mol, XLogP of 5.32, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyltin(2+);bis(2-(4-hydroxyphenyl)acetic acid);bis(3-(4-hydroxyphenyl)propanoate) is sourced from PubChem (CID 67922455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).