4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium

C37H43ClO2Sn — CID 161224128

IUPAC4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium
SMILESCC(C)(C[Sn+](CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1.O=C([O-])c1ccc(Cl)cc1
InChIInChI=1S/3C10H13.C7H5ClO2.Sn/c3*1-10(2,3)9-7-5-4-6-8-9;8-6-3-1-5(2-4-6)7(9)10;/h3*4-8H,1H2,2-3H3;1-4H,(H,9,10);/q;;;;+1/p-1
InChIKeyUXWZQYHXOQWRSH-UHFFFAOYSA-M
MW673.91 g/mol
LogP9.12
Rot. Bonds10

About 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium

4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium (PubChem CID 161224128) has the molecular formula C37H43ClO2Sn and a molecular weight of 673.91 g/mol. Its IUPAC name is 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium.

Molecular Properties

Compound Name4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium
PubChem CID161224128
Molecular FormulaC37H43ClO2Sn
Molecular Weight673.91 g/mol
Exact Mass674.20
IUPAC Name4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium
SMILESCC(C)(C[Sn+](CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1.O=C([O-])c1ccc(Cl)cc1
InChIInChI=1S/3C10H13.C7H5ClO2.Sn/c3*1-10(2,3)9-7-5-4-6-8-9;8-6-3-1-5(2-4-6)7(9)10;/h3*4-8H,1H2,2-3H3;1-4H,(H,9,10);/q;;;;+1/p-1
InChIKeyUXWZQYHXOQWRSH-UHFFFAOYSA-M
XLogP9.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium?
The IUPAC name of 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium (CID 161224128) is 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium.
What is the SMILES notation for 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium?
The canonical SMILES for 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium is CC(C)(C[Sn+](CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1.O=C([O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium?
The InChIKey is UXWZQYHXOQWRSH-UHFFFAOYSA-M. The full InChI is InChI=1S/3C10H13.C7H5ClO2.Sn/c3*1-10(2,3)9-7-5-4-6-8-9;8-6-3-1-5(2-4-6)7(9)10;/h3*4-8H,1H2,2-3H3;1-4H,(H,9,10);/q;;;;+1/p-1.
What are the key properties of 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium?
4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium has a molecular weight of 673.91 g/mol, XLogP of 9.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoate;tris(2-methyl-2-phenylpropyl)stannanylium is sourced from PubChem (CID 161224128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).