4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid

C54H38O8 — CID 123995645

IUPAC4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H38O8/c55-51(56)45-25-9-37(10-26-45)33-1-17-41(18-2-33)49(42-19-3-34(4-20-42)38-11-27-46(28-12-38)52(57)58)50(43-21-5-35(6-22-43)39-13-29-47(30-14-39)53(59)60)44-23-7-36(8-24-44)40-15-31-48(32-16-40)54(61)62/h1-32,49-50H,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyLBXRKBDMOYDHBA-UHFFFAOYSA-N
MW814.89 g/mol
LogP12.11
Rot. Bonds13

About 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid

4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid (PubChem CID 123995645) has the molecular formula C54H38O8 and a molecular weight of 814.89 g/mol. Its IUPAC name is 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid
PubChem CID123995645
Molecular FormulaC54H38O8
Molecular Weight814.89 g/mol
Exact Mass814.26
IUPAC Name4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H38O8/c55-51(56)45-25-9-37(10-26-45)33-1-17-41(18-2-33)49(42-19-3-34(4-20-42)38-11-27-46(28-12-38)52(57)58)50(43-21-5-35(6-22-43)39-13-29-47(30-14-39)53(59)60)44-23-7-36(8-24-44)40-15-31-48(32-16-40)54(61)62/h1-32,49-50H,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyLBXRKBDMOYDHBA-UHFFFAOYSA-N
XLogP12.11
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.89
LogP ≤ 512.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
(1,1'-Biphenyl)-4,4'-dicarboxylic acid
CID 13084
AC55649
CID 1714884
Bms453
CID 9875424
[1,1'-Binaphthalene]-8,8'-dicarboxylic acid
CID 94908
4-Cyclohexylbenzoic acid
CID 88337
4-Pentyl-4'-biphenylcarboxylic Acid
CID 2063335
4-(4-Heptylphenyl)benzoic Acid
CID 3086355
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
1,1'-Binaphthyl-2,2'-dicarboxylic acid
CID 2810167
4-(4-Hexylphenyl)benzoic Acid
CID 13554588

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid (CID 123995645) is 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid?
The InChIKey is LBXRKBDMOYDHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38O8/c55-51(56)45-25-9-37(10-26-45)33-1-17-41(18-2-33)49(42-19-3-34(4-20-42)38-11-27-46(28-12-38)52(57)58)50(43-21-5-35(6-22-43)39-13-29-47(30-14-39)53(59)60)44-23-7-36(8-24-44)40-15-31-48(32-16-40)54(61)62/h1-32,49-50H,(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid?
4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid has a molecular weight of 814.89 g/mol, XLogP of 12.11, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 123995645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).