4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid

C34H20Br2O8 — CID 101494786

IUPAC4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(Br)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(Br)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H20Br2O8/c35-29-25(17-1-9-21(10-2-17)31(37)38)26(18-3-11-22(12-4-18)32(39)40)30(36)28(20-7-15-24(16-8-20)34(43)44)27(29)19-5-13-23(14-6-19)33(41)42/h1-16H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyQSORRHRIOAUAMT-UHFFFAOYSA-N
MW716.33 g/mol
LogP8.67
Rot. Bonds8

About 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid

4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 101494786) has the molecular formula C34H20Br2O8 and a molecular weight of 716.33 g/mol. Its IUPAC name is 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID101494786
Molecular FormulaC34H20Br2O8
Molecular Weight716.33 g/mol
Exact Mass713.95
IUPAC Name4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(Br)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(Br)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H20Br2O8/c35-29-25(17-1-9-21(10-2-17)31(37)38)26(18-3-11-22(12-4-18)32(39)40)30(36)28(20-7-15-24(16-8-20)34(43)44)27(29)19-5-13-23(14-6-19)33(41)42/h1-16H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyQSORRHRIOAUAMT-UHFFFAOYSA-N
XLogP8.67
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.33
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

terephthalic acid
CID 160582437
bromoruthenium;terephthalic acid
CID 87470713
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-bromobenzoic acid;copper
CID 67824318
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
ethene;terephthalic acid
CID 18755810
potassium;terephthalic acid;hydroxide
CID 157415014
oxophosphane;terephthalic acid
CID 175391404
silver;terephthalic acid;zinc
CID 88512761
zinc;oxygen(2-);terephthalic acid
CID 68542267

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid (CID 101494786) is 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2c(Br)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(Br)c2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is QSORRHRIOAUAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20Br2O8/c35-29-25(17-1-9-21(10-2-17)31(37)38)26(18-3-11-22(12-4-18)32(39)40)30(36)28(20-7-15-24(16-8-20)34(43)44)27(29)19-5-13-23(14-6-19)33(41)42/h1-16H,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid?
4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 716.33 g/mol, XLogP of 8.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 101494786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).