4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid

C28H24O2S — CID 10194688

IUPAC4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIInChI=1S/C28H24O2S/c1-17-4-11-26(31-17)23-12-13-28(2,3)25-16-21-10-9-20(14-22(21)15-24(23)25)18-5-7-19(8-6-18)27(29)30/h4-12,14-16H,13H2,1-3H3,(H,29,30)
InChIKeyVGAAIQMKJKFJSO-UHFFFAOYSA-N
MW424.57 g/mol
LogP7.69
Rot. Bonds3

About 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid

4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid (PubChem CID 10194688) has the molecular formula C28H24O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid
PubChem CID10194688
Molecular FormulaC28H24O2S
Molecular Weight424.57 g/mol
Exact Mass424.15
IUPAC Name4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIInChI=1S/C28H24O2S/c1-17-4-11-26(31-17)23-12-13-28(2,3)25-16-21-10-9-20(14-22(21)15-24(23)25)18-5-7-19(8-6-18)27(29)30/h4-12,14-16H,13H2,1-3H3,(H,29,30)
InChIKeyVGAAIQMKJKFJSO-UHFFFAOYSA-N
XLogP7.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid?
The IUPAC name of 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid (CID 10194688) is 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid?
The canonical SMILES for 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid is Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1.
What is the InChIKey of 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid?
The InChIKey is VGAAIQMKJKFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O2S/c1-17-4-11-26(31-17)23-12-13-28(2,3)25-16-21-10-9-20(14-22(21)15-24(23)25)18-5-7-19(8-6-18)27(29)30/h4-12,14-16H,13H2,1-3H3,(H,29,30).
What are the key properties of 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid?
4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid has a molecular weight of 424.57 g/mol, XLogP of 7.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-8-(5-methylthiophen-2-yl)-6H-anthracen-2-yl]benzoic acid is sourced from PubChem (CID 10194688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).