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

C30H26O2 — CID 10127015

IUPAC4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIInChI=1S/C30H26O2/c1-19-4-6-21(7-5-19)26-14-15-30(2,3)28-18-24-13-12-23(16-25(24)17-27(26)28)20-8-10-22(11-9-20)29(31)32/h4-14,16-18H,15H2,1-3H3,(H,31,32)
InChIKeyIELZYFLWRMEIIC-UHFFFAOYSA-N
MW418.54 g/mol
LogP7.63
Rot. Bonds3

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

4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid (PubChem CID 10127015) has the molecular formula C30H26O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid
PubChem CID10127015
Molecular FormulaC30H26O2
Molecular Weight418.54 g/mol
Exact Mass418.19
IUPAC Name4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIInChI=1S/C30H26O2/c1-19-4-6-21(7-5-19)26-14-15-30(2,3)28-18-24-13-12-23(16-25(24)17-27(26)28)20-8-10-22(11-9-20)29(31)32/h4-14,16-18H,15H2,1-3H3,(H,31,32)
InChIKeyIELZYFLWRMEIIC-UHFFFAOYSA-N
XLogP7.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid?
The IUPAC name of 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid (CID 10127015) is 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid?
The canonical SMILES for 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid is Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1.
What is the InChIKey of 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid?
The InChIKey is IELZYFLWRMEIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O2/c1-19-4-6-21(7-5-19)26-14-15-30(2,3)28-18-24-13-12-23(16-25(24)17-27(26)28)20-8-10-22(11-9-20)29(31)32/h4-14,16-18H,15H2,1-3H3,(H,31,32).
What are the key properties of 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid?
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid has a molecular weight of 418.54 g/mol, XLogP of 7.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid is sourced from PubChem (CID 10127015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).