indium(3+);tris(2,3,5-trimethylbenzoate)

C30H33InO6 — CID 22604763

IUPACindium(3+);tris(2,3,5-trimethylbenzoate)
SMILESCc1cc(C)c(C)c(C(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)[O-])c1.[In+3]
InChIInChI=1S/3C10H12O2.In/c3*1-6-4-7(2)8(3)9(5-6)10(11)12;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyARDUVQKLCCDYAV-UHFFFAOYSA-K
MW604.41 g/mol
LogP2.55
Rot. Bonds3

About indium(3+);tris(2,3,5-trimethylbenzoate)

indium(3+);tris(2,3,5-trimethylbenzoate) (PubChem CID 22604763) has the molecular formula C30H33InO6 and a molecular weight of 604.41 g/mol. Its IUPAC name is indium(3+);tris(2,3,5-trimethylbenzoate).

Molecular Properties

Compound Nameindium(3+);tris(2,3,5-trimethylbenzoate)
PubChem CID22604763
Molecular FormulaC30H33InO6
Molecular Weight604.41 g/mol
Exact Mass604.13
IUPAC Nameindium(3+);tris(2,3,5-trimethylbenzoate)
SMILESCc1cc(C)c(C)c(C(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)[O-])c1.[In+3]
InChIInChI=1S/3C10H12O2.In/c3*1-6-4-7(2)8(3)9(5-6)10(11)12;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyARDUVQKLCCDYAV-UHFFFAOYSA-K
XLogP2.55
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 145375991
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CID 117277600
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
potassium 2-iodo-3,4,5-trimethylbenzoate
CID 141158453
2-methylprop-1-ene;1,2,5-trimethyl-3-prop-1-en-2-ylbenzene
CID 145154814
dipotassium;4-methylphthalate
CID 140576906
2,3,5-trimethyl-N-propylbenzamide
CID 66873398
2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium
CID 59378860
cadmium(2+);bis(2,3,5,6-tetramethylbenzoate)
CID 22604739
sodium 4-chloro-2,5-dimethylbenzoate
CID 141218473

Frequently Asked Questions

What is the IUPAC name of indium(3+);tris(2,3,5-trimethylbenzoate)?
The IUPAC name of indium(3+);tris(2,3,5-trimethylbenzoate) (CID 22604763) is indium(3+);tris(2,3,5-trimethylbenzoate).
What is the SMILES notation for indium(3+);tris(2,3,5-trimethylbenzoate)?
The canonical SMILES for indium(3+);tris(2,3,5-trimethylbenzoate) is Cc1cc(C)c(C)c(C(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)[O-])c1.Cc1cc(C)c(C)c(C(=O)[O-])c1.[In+3].
What is the InChIKey of indium(3+);tris(2,3,5-trimethylbenzoate)?
The InChIKey is ARDUVQKLCCDYAV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H12O2.In/c3*1-6-4-7(2)8(3)9(5-6)10(11)12;/h3*4-5H,1-3H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of indium(3+);tris(2,3,5-trimethylbenzoate)?
indium(3+);tris(2,3,5-trimethylbenzoate) has a molecular weight of 604.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for indium(3+);tris(2,3,5-trimethylbenzoate) is sourced from PubChem (CID 22604763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).