(4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)

C45H49BrO6Sn — CID 70586395

IUPAC(4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)
SMILESBrc1ccc([Sn+3])cc1.C=Cc1ccc(C(=O)[O-])c(CC)c1CC.C=Cc1ccc(C(=O)[O-])c(CC)c1CC.C=Cc1ccc(C(=O)[O-])c(CC)c1CC
InChIInChI=1S/3C13H16O2.C6H4Br.Sn/c3*1-4-9-7-8-12(13(14)15)11(6-3)10(9)5-2;7-6-4-2-1-3-5-6;/h3*4,7-8H,1,5-6H2,2-3H3,(H,14,15);2-5H;/q;;;;+3/p-3
InChIKeyPPQWIMBLHMPAOE-UHFFFAOYSA-K
MW884.50 g/mol
LogP6.70
Rot. Bonds12

About (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)

(4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate) (PubChem CID 70586395) has the molecular formula C45H49BrO6Sn and a molecular weight of 884.50 g/mol. Its IUPAC name is (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate).

Molecular Properties

Compound Name(4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)
PubChem CID70586395
Molecular FormulaC45H49BrO6Sn
Molecular Weight884.50 g/mol
Exact Mass884.17
IUPAC Name(4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)
SMILESBrc1ccc([Sn+3])cc1.C=Cc1ccc(C(=O)[O-])c(CC)c1CC.C=Cc1ccc(C(=O)[O-])c(CC)c1CC.C=Cc1ccc(C(=O)[O-])c(CC)c1CC
InChIInChI=1S/3C13H16O2.C6H4Br.Sn/c3*1-4-9-7-8-12(13(14)15)11(6-3)10(9)5-2;7-6-4-2-1-3-5-6;/h3*4,7-8H,1,5-6H2,2-3H3,(H,14,15);2-5H;/q;;;;+3/p-3
InChIKeyPPQWIMBLHMPAOE-UHFFFAOYSA-K
XLogP6.70
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.50
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)?
The IUPAC name of (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate) (CID 70586395) is (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate).
What is the SMILES notation for (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)?
The canonical SMILES for (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate) is Brc1ccc([Sn+3])cc1.C=Cc1ccc(C(=O)[O-])c(CC)c1CC.C=Cc1ccc(C(=O)[O-])c(CC)c1CC.C=Cc1ccc(C(=O)[O-])c(CC)c1CC.
What is the InChIKey of (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)?
The InChIKey is PPQWIMBLHMPAOE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H16O2.C6H4Br.Sn/c3*1-4-9-7-8-12(13(14)15)11(6-3)10(9)5-2;7-6-4-2-1-3-5-6;/h3*4,7-8H,1,5-6H2,2-3H3,(H,14,15);2-5H;/q;;;;+3/p-3.
What are the key properties of (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate)?
(4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate) has a molecular weight of 884.50 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)tin(3+);tris(4-ethenyl-2,3-diethylbenzoate) is sourced from PubChem (CID 70586395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).