2,6-bis(2,4,6-trimethylphenyl)benzoate

C25H25O2- — CID 102375892

IUPAC2,6-bis(2,4,6-trimethylphenyl)benzoate
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1
InChIInChI=1S/C25H26O2/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6/h7-13H,1-6H3,(H,26,27)/p-1
InChIKeyDNDIBAYNLKBGLO-UHFFFAOYSA-M
MW357.47 g/mol
LogP5.23
Rot. Bonds3

About 2,6-bis(2,4,6-trimethylphenyl)benzoate

2,6-bis(2,4,6-trimethylphenyl)benzoate (PubChem CID 102375892) has the molecular formula C25H25O2- and a molecular weight of 357.47 g/mol. Its IUPAC name is 2,6-bis(2,4,6-trimethylphenyl)benzoate.

Molecular Properties

Compound Name2,6-bis(2,4,6-trimethylphenyl)benzoate
PubChem CID102375892
Molecular FormulaC25H25O2-
Molecular Weight357.47 g/mol
Exact Mass357.19
IUPAC Name2,6-bis(2,4,6-trimethylphenyl)benzoate
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1
InChIInChI=1S/C25H26O2/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6/h7-13H,1-6H3,(H,26,27)/p-1
InChIKeyDNDIBAYNLKBGLO-UHFFFAOYSA-M
XLogP5.23
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 134905872
CID 134905872
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
2,6-bis(2,4,6-trimethylphenyl)benzenecarbodithioate;copper(1+)
CID 132518578
tetrakis(2,6-bis(4-methylphenyl)benzoate);methanol;nickel
CID 139261032
2-ethyl-6-(2,4,6-trimethylphenyl)phenol
CID 132576602
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 137158148
CID 137158148
2-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137
bis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);nickel(2+)
CID 139137061
hydrogen sulfite;sulfane;1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 174726778
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852
CID 6394929
CID 6394929

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)benzoate?
The IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)benzoate (CID 102375892) is 2,6-bis(2,4,6-trimethylphenyl)benzoate.
What is the SMILES notation for 2,6-bis(2,4,6-trimethylphenyl)benzoate?
The canonical SMILES for 2,6-bis(2,4,6-trimethylphenyl)benzoate is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2C(=O)[O-])c(C)c1.
What is the InChIKey of 2,6-bis(2,4,6-trimethylphenyl)benzoate?
The InChIKey is DNDIBAYNLKBGLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26O2/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25(26)27)23-18(5)12-15(2)13-19(23)6/h7-13H,1-6H3,(H,26,27)/p-1.
What are the key properties of 2,6-bis(2,4,6-trimethylphenyl)benzoate?
2,6-bis(2,4,6-trimethylphenyl)benzoate has a molecular weight of 357.47 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,4,6-trimethylphenyl)benzoate is sourced from PubChem (CID 102375892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).