bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)

C36H38F6O2Sn — CID 87374800

IUPACbis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)
SMILESFC(F)(F)CCC[Sn+2]CCCC(F)(F)F.[O-]CC(c1ccccc1)c1ccccc1.[O-]CC(c1ccccc1)c1ccccc1
InChIInChI=1S/2C14H13O.2C4H6F3.Sn/c2*15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;2*1-2-3-4(5,6)7;/h2*1-10,14H,11H2;2*1-3H2;/q2*-1;;;+2
InChIKeyVBJZFKYCAQBODK-UHFFFAOYSA-N
MW735.40 g/mol
LogP8.57
Rot. Bonds12

About bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)

bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate) (PubChem CID 87374800) has the molecular formula C36H38F6O2Sn and a molecular weight of 735.40 g/mol. Its IUPAC name is bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate).

Molecular Properties

Compound Namebis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)
PubChem CID87374800
Molecular FormulaC36H38F6O2Sn
Molecular Weight735.40 g/mol
Exact Mass736.18
IUPAC Namebis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)
SMILESFC(F)(F)CCC[Sn+2]CCCC(F)(F)F.[O-]CC(c1ccccc1)c1ccccc1.[O-]CC(c1ccccc1)c1ccccc1
InChIInChI=1S/2C14H13O.2C4H6F3.Sn/c2*15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;2*1-2-3-4(5,6)7;/h2*1-10,14H,11H2;2*1-3H2;/q2*-1;;;+2
InChIKeyVBJZFKYCAQBODK-UHFFFAOYSA-N
XLogP8.57
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.40
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)?
The IUPAC name of bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate) (CID 87374800) is bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate).
What is the SMILES notation for bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)?
The canonical SMILES for bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate) is FC(F)(F)CCC[Sn+2]CCCC(F)(F)F.[O-]CC(c1ccccc1)c1ccccc1.[O-]CC(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)?
The InChIKey is VBJZFKYCAQBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13O.2C4H6F3.Sn/c2*15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;2*1-2-3-4(5,6)7;/h2*1-10,14H,11H2;2*1-3H2;/q2*-1;;;+2.
What are the key properties of bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate)?
bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate) has a molecular weight of 735.40 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4,4-trifluorobutyl)tin(2+);bis(2,2-diphenylethanolate) is sourced from PubChem (CID 87374800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).