4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid

C68H42O8 — CID 122386129

IUPAC4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c4ccc5c(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)cc(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)c6ccc3c4c65)cc2)cc1
InChIInChI=1S/C68H42O8/c69-65(70)51-25-9-43(10-26-51)39-1-17-47(18-2-39)59-37-60(48-19-3-40(4-20-48)44-11-27-52(28-12-44)66(71)72)56-35-36-58-62(50-23-7-42(8-24-50)46-15-31-54(32-16-46)68(75)76)38-61(57-34-33-55(59)63(56)64(57)58)49-21-5-41(6-22-49)45-13-29-53(30-14-45)67(73)74/h1-38H,(H,69,70)(H,71,72)(H,73,74)(H,75,76)
InChIKeySQBFYRAFELCJFN-UHFFFAOYSA-N
MW987.08 g/mol
LogP16.71
Rot. Bonds12

About 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid

4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid (PubChem CID 122386129) has the molecular formula C68H42O8 and a molecular weight of 987.08 g/mol. Its IUPAC name is 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid
PubChem CID122386129
Molecular FormulaC68H42O8
Molecular Weight987.08 g/mol
Exact Mass986.29
IUPAC Name4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c4ccc5c(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)cc(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)c6ccc3c4c65)cc2)cc1
InChIInChI=1S/C68H42O8/c69-65(70)51-25-9-43(10-26-51)39-1-17-47(18-2-39)59-37-60(48-19-3-40(4-20-48)44-11-27-52(28-12-44)66(71)72)56-35-36-58-62(50-23-7-42(8-24-50)46-15-31-54(32-16-46)68(75)76)38-61(57-34-33-55(59)63(56)64(57)58)49-21-5-41(6-22-49)45-13-29-53(30-14-45)67(73)74/h1-38H,(H,69,70)(H,71,72)(H,73,74)(H,75,76)
InChIKeySQBFYRAFELCJFN-UHFFFAOYSA-N
XLogP16.71
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.08
LogP ≤ 516.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid
CID 155457779
4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
CID 132537880
oxophosphane;terephthalic acid
CID 175391404
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
terephthalic acid
CID 160582437
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid (CID 122386129) is 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c4ccc5c(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)cc(-c6ccc(-c7ccc(C(=O)O)cc7)cc6)c6ccc3c4c65)cc2)cc1.
What is the InChIKey of 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid?
The InChIKey is SQBFYRAFELCJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42O8/c69-65(70)51-25-9-43(10-26-51)39-1-17-47(18-2-39)59-37-60(48-19-3-40(4-20-48)44-11-27-52(28-12-44)66(71)72)56-35-36-58-62(50-23-7-42(8-24-50)46-15-31-54(32-16-46)68(75)76)38-61(57-34-33-55(59)63(56)64(57)58)49-21-5-41(6-22-49)45-13-29-53(30-14-45)67(73)74/h1-38H,(H,69,70)(H,71,72)(H,73,74)(H,75,76).
What are the key properties of 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid?
4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid has a molecular weight of 987.08 g/mol, XLogP of 16.71, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6,8-tris[4-(4-carboxyphenyl)phenyl]pyren-1-yl]phenyl]benzoic acid is sourced from PubChem (CID 122386129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).