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

C48H30O12 — CID 15471410

IUPAC4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C48H30O12/c49-43(50)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)44(51)52)40(28-7-19-34(20-8-28)46(55)56)42(30-11-23-36(24-12-30)48(59)60)41(29-9-21-35(22-10-29)47(57)58)39(37)27-5-17-33(18-6-27)45(53)54/h1-24H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyLUIFAWBWDOLINT-UHFFFAOYSA-N
MW798.76 g/mol
LogP9.88
Rot. Bonds12

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

4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 15471410) has the molecular formula C48H30O12 and a molecular weight of 798.76 g/mol. Its IUPAC name is 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID15471410
Molecular FormulaC48H30O12
Molecular Weight798.76 g/mol
Exact Mass798.17
IUPAC Name4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C48H30O12/c49-43(50)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)44(51)52)40(28-7-19-34(20-8-28)46(55)56)42(30-11-23-36(24-12-30)48(59)60)41(29-9-21-35(22-10-29)47(57)58)39(37)27-5-17-33(18-6-27)45(53)54/h1-24H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyLUIFAWBWDOLINT-UHFFFAOYSA-N
XLogP9.88
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.76
LogP ≤ 59.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid (CID 15471410) is 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is LUIFAWBWDOLINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O12/c49-43(50)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)44(51)52)40(28-7-19-34(20-8-28)46(55)56)42(30-11-23-36(24-12-30)48(59)60)41(29-9-21-35(22-10-29)47(57)58)39(37)27-5-17-33(18-6-27)45(53)54/h1-24H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid?
4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 798.76 g/mol, XLogP of 9.88, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4,5,6-pentakis(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 15471410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).