4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid

C48H28F6O8 — CID 135326305

IUPAC4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3cc(C(F)(F)F)c(-c4cc(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C48H28F6O8/c49-47(50,51)41-24-40(38-21-35(27-5-13-31(14-6-27)45(59)60)18-36(22-38)28-7-15-32(16-8-28)46(61)62)42(48(52,53)54)23-39(41)37-19-33(25-1-9-29(10-2-25)43(55)56)17-34(20-37)26-3-11-30(12-4-26)44(57)58/h1-24H,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyMCULFEPHVJZIEE-UHFFFAOYSA-N
MW846.73 g/mol
LogP12.52
Rot. Bonds10

About 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid

4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 135326305) has the molecular formula C48H28F6O8 and a molecular weight of 846.73 g/mol. Its IUPAC name is 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID135326305
Molecular FormulaC48H28F6O8
Molecular Weight846.73 g/mol
Exact Mass846.17
IUPAC Name4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3cc(C(F)(F)F)c(-c4cc(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)cc3C(F)(F)F)c2)cc1
InChIInChI=1S/C48H28F6O8/c49-47(50,51)41-24-40(38-21-35(27-5-13-31(14-6-27)45(59)60)18-36(22-38)28-7-15-32(16-8-28)46(61)62)42(48(52,53)54)23-39(41)37-19-33(25-1-9-29(10-2-25)43(55)56)17-34(20-37)26-3-11-30(12-4-26)44(57)58/h1-24H,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyMCULFEPHVJZIEE-UHFFFAOYSA-N
XLogP12.52
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.73
LogP ≤ 512.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid
CID 176657557
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid
CID 87400968
4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid
CID 112745569
4-(2,6-ditert-butylpyrylium-4-yl)benzoic acid tetrafluoroborate
CID 45045012
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid
CID 175730003
4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
CID 22140387
4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid
CID 170897746
oxophosphane;terephthalic acid
CID 175391404
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid (CID 135326305) is 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3cc(C(F)(F)F)c(-c4cc(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)cc3C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is MCULFEPHVJZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28F6O8/c49-47(50,51)41-24-40(38-21-35(27-5-13-31(14-6-27)45(59)60)18-36(22-38)28-7-15-32(16-8-28)46(61)62)42(48(52,53)54)23-39(41)37-19-33(25-1-9-29(10-2-25)43(55)56)17-34(20-37)26-3-11-30(12-4-26)44(57)58/h1-24H,(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 846.73 g/mol, XLogP of 12.52, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 135326305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).