2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium

C31H29Cl3O2Sn — CID 174739646

IUPAC2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium
SMILESCc1cc(C)c(C(=O)[O-])c(C)c1.Clc1ccccc1C[Sn+](Cc1ccccc1Cl)Cc1ccccc1Cl
InChIInChI=1S/C10H12O2.3C7H6Cl.Sn/c1-6-4-7(2)9(10(11)12)8(3)5-6;3*1-6-4-2-3-5-7(6)8;/h4-5H,1-3H3,(H,11,12);3*2-5H,1H2;/q;;;;+1/p-1
InChIKeyDFRVBBSCALWOGC-UHFFFAOYSA-M
MW658.64 g/mol
LogP7.76
Rot. Bonds7

About 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium

2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium (PubChem CID 174739646) has the molecular formula C31H29Cl3O2Sn and a molecular weight of 658.64 g/mol. Its IUPAC name is 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium.

Molecular Properties

Compound Name2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium
PubChem CID174739646
Molecular FormulaC31H29Cl3O2Sn
Molecular Weight658.64 g/mol
Exact Mass658.03
IUPAC Name2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium
SMILESCc1cc(C)c(C(=O)[O-])c(C)c1.Clc1ccccc1C[Sn+](Cc1ccccc1Cl)Cc1ccccc1Cl
InChIInChI=1S/C10H12O2.3C7H6Cl.Sn/c1-6-4-7(2)9(10(11)12)8(3)5-6;3*1-6-4-2-3-5-7(6)8;/h4-5H,1-3H3,(H,11,12);3*2-5H,1H2;/q;;;;+1/p-1
InChIKeyDFRVBBSCALWOGC-UHFFFAOYSA-M
XLogP7.76
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.64
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium?
The IUPAC name of 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium (CID 174739646) is 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium.
What is the SMILES notation for 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium?
The canonical SMILES for 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium is Cc1cc(C)c(C(=O)[O-])c(C)c1.Clc1ccccc1C[Sn+](Cc1ccccc1Cl)Cc1ccccc1Cl.
What is the InChIKey of 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium?
The InChIKey is DFRVBBSCALWOGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O2.3C7H6Cl.Sn/c1-6-4-7(2)9(10(11)12)8(3)5-6;3*1-6-4-2-3-5-7(6)8;/h4-5H,1-3H3,(H,11,12);3*2-5H,1H2;/q;;;;+1/p-1.
What are the key properties of 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium?
2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium has a molecular weight of 658.64 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylbenzoate;tris[(2-chlorophenyl)methyl]stannanylium is sourced from PubChem (CID 174739646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).