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

C31H29Cl3O2Sn — CID 141374138

IUPACtris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)O[Sn](Cc2ccccc2Cl)(Cc2ccccc2Cl)Cc2ccccc2Cl)c(C)c1
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
LogP9.02
Rot. Bonds8

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

tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate (PubChem CID 141374138) has the molecular formula C31H29Cl3O2Sn and a molecular weight of 658.64 g/mol. Its IUPAC name is tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Nametris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate
PubChem CID141374138
Molecular FormulaC31H29Cl3O2Sn
Molecular Weight658.64 g/mol
Exact Mass658.03
IUPAC Nametris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)O[Sn](Cc2ccccc2Cl)(Cc2ccccc2Cl)Cc2ccccc2Cl)c(C)c1
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
XLogP9.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.64
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Bms641
CID 22737393
4-[1-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9799442
4-[(5,6-Dihydro-5,5-dimethyl-8-(4-chlorophenyl)-2-naphthalenyl)ethynyl]benzoic Acid
CID 9931522
4-[(E)-2-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid
CID 12112298
2,4,6-Triphenylbenzoic acid
CID 226674
Sodium 12-chloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylate
CID 90678871
9-Chlorophenanthrene-3-carboxylic acid
CID 344024
3-(4-Chlorophenyl)naphthalene-1-carboxylic acid
CID 3348623
1-(2-Carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid
CID 15400098
2-Chloro-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 53373009
(4-Chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
Chloronaphthalic anhydride
CID 87755687

Frequently Asked Questions

What is the IUPAC name of tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate?
The IUPAC name of tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate (CID 141374138) is tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate?
The canonical SMILES for tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)O[Sn](Cc2ccccc2Cl)(Cc2ccccc2Cl)Cc2ccccc2Cl)c(C)c1.
What is the InChIKey of tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate?
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 tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate?
tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate has a molecular weight of 658.64 g/mol, XLogP of 9.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2-chlorophenyl)methyl]stannyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 141374138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).