3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid

C70H46O8 — CID 175738927

IUPAC3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid
SMILESO=C(O)c1c(C(=O)O)c(-c2ccccc2-c2ccc(-c3ccccc3-c3c(C(=O)O)c(C(=O)O)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C70H46O8/c71-67(72)63-59(49-31-15-5-16-32-49)55(45-23-7-1-8-24-45)57(47-27-11-3-12-28-47)61(65(63)69(75)76)53-37-21-19-35-51(53)43-39-41-44(42-40-43)52-36-20-22-38-54(52)62-58(48-29-13-4-14-30-48)56(46-25-9-2-10-26-46)60(50-33-17-6-18-34-50)64(68(73)74)66(62)70(77)78/h1-42H,(H,71,72)(H,73,74)(H,75,76)(H,77,78)
InChIKeyUJJZINFJMTVPOM-UHFFFAOYSA-N
MW1015.13 g/mol
LogP17.15
Rot. Bonds14

About 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid

3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid (PubChem CID 175738927) has the molecular formula C70H46O8 and a molecular weight of 1015.13 g/mol. Its IUPAC name is 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid.

Molecular Properties

Compound Name3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid
PubChem CID175738927
Molecular FormulaC70H46O8
Molecular Weight1015.13 g/mol
Exact Mass1014.32
IUPAC Name3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid
SMILESO=C(O)c1c(C(=O)O)c(-c2ccccc2-c2ccc(-c3ccccc3-c3c(C(=O)O)c(C(=O)O)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C70H46O8/c71-67(72)63-59(49-31-15-5-16-32-49)55(45-23-7-1-8-24-45)57(47-27-11-3-12-28-47)61(65(63)69(75)76)53-37-21-19-35-51(53)43-39-41-44(42-40-43)52-36-20-22-38-54(52)62-58(48-29-13-4-14-30-48)56(46-25-9-2-10-26-46)60(50-33-17-6-18-34-50)64(68(73)74)66(62)70(77)78/h1-42H,(H,71,72)(H,73,74)(H,75,76)(H,77,78)
InChIKeyUJJZINFJMTVPOM-UHFFFAOYSA-N
XLogP17.15
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.13
LogP ≤ 517.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid with MolForge

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Related Compounds

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CID 67709035
4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
9-phenyl-10-[10-[4-(2-phenylphenyl)phenyl]anthracen-9-yl]anthracene
CID 140825339
1,2,3,4-tetraphenyltetraphenylene
CID 12596759
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
hafnium;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;3,4,5,6-tetraphenylphthalic acid
CID 11984963
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
2-amino-4-[4-(2-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405394
5-[2-[2-(2-phenylphenyl)phenyl]phenyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139991262
2-iodosyl-3,5,6-triphenylterephthalic acid
CID 23357487

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid?
The IUPAC name of 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid (CID 175738927) is 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid.
What is the SMILES notation for 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid?
The canonical SMILES for 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid is O=C(O)c1c(C(=O)O)c(-c2ccccc2-c2ccc(-c3ccccc3-c3c(C(=O)O)c(C(=O)O)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid?
The InChIKey is UJJZINFJMTVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46O8/c71-67(72)63-59(49-31-15-5-16-32-49)55(45-23-7-1-8-24-45)57(47-27-11-3-12-28-47)61(65(63)69(75)76)53-37-21-19-35-51(53)43-39-41-44(42-40-43)52-36-20-22-38-54(52)62-58(48-29-13-4-14-30-48)56(46-25-9-2-10-26-46)60(50-33-17-6-18-34-50)64(68(73)74)66(62)70(77)78/h1-42H,(H,71,72)(H,73,74)(H,75,76)(H,77,78).
What are the key properties of 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid?
3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid has a molecular weight of 1015.13 g/mol, XLogP of 17.15, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid is sourced from PubChem (CID 175738927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).