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

C84H54O12 — CID 134821679

IUPAC4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3-c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C84H54O12/c85-79(86)67-37-13-55(14-38-67)49-1-25-61(26-2-49)73-74(62-27-3-50(4-28-62)56-15-39-68(40-16-56)80(87)88)76(64-31-7-52(8-32-64)58-19-43-70(44-20-58)82(91)92)78(66-35-11-54(12-36-66)60-23-47-72(48-24-60)84(95)96)77(65-33-9-53(10-34-65)59-21-45-71(46-22-59)83(93)94)75(73)63-29-5-51(6-30-63)57-17-41-69(42-18-57)81(89)90/h1-48H,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)
InChIKeyLLLSQRNDRHARFZ-UHFFFAOYSA-N
MW1255.34 g/mol
LogP19.88
Rot. Bonds18

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

4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid (PubChem CID 134821679) has the molecular formula C84H54O12 and a molecular weight of 1255.34 g/mol. Its IUPAC name is 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
PubChem CID134821679
Molecular FormulaC84H54O12
Molecular Weight1255.34 g/mol
Exact Mass1254.36
IUPAC Name4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3-c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C84H54O12/c85-79(86)67-37-13-55(14-38-67)49-1-25-61(26-2-49)73-74(62-27-3-50(4-28-62)56-15-39-68(40-16-56)80(87)88)76(64-31-7-52(8-32-64)58-19-43-70(44-20-58)82(91)92)78(66-35-11-54(12-36-66)60-23-47-72(48-24-60)84(95)96)77(65-33-9-53(10-34-65)59-21-45-71(46-22-59)83(93)94)75(73)63-29-5-51(6-30-63)57-17-41-69(42-18-57)81(89)90/h1-48H,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)
InChIKeyLLLSQRNDRHARFZ-UHFFFAOYSA-N
XLogP19.88
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.34
LogP ≤ 519.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid (CID 134821679) is 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3-c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid?
The InChIKey is LLLSQRNDRHARFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54O12/c85-79(86)67-37-13-55(14-38-67)49-1-25-61(26-2-49)73-74(62-27-3-50(4-28-62)56-15-39-68(40-16-56)80(87)88)76(64-31-7-52(8-32-64)58-19-43-70(44-20-58)82(91)92)78(66-35-11-54(12-36-66)60-23-47-72(48-24-60)84(95)96)77(65-33-9-53(10-34-65)59-21-45-71(46-22-59)83(93)94)75(73)63-29-5-51(6-30-63)57-17-41-69(42-18-57)81(89)90/h1-48H,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96).
What are the key properties of 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid?
4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid has a molecular weight of 1255.34 g/mol, XLogP of 19.88, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 134821679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).