4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid

C52H26O8 — CID 90005585

IUPAC4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)O)cc3)c3ccc4c(C#Cc5ccc(C(=O)O)cc5)cc(C#Cc5ccc(C(=O)O)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C52H26O8/c53-49(54)35-13-1-31(2-14-35)9-21-39-29-40(22-10-32-3-15-36(16-4-32)50(55)56)44-27-28-46-42(24-12-34-7-19-38(20-8-34)52(59)60)30-41(45-26-25-43(39)47(44)48(45)46)23-11-33-5-17-37(18-6-33)51(57)58/h1-8,13-20,25-30H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyKKCMOJXVSJSNKW-UHFFFAOYSA-N
MW778.77 g/mol
LogP8.98
Rot. Bonds4

About 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid

4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid (PubChem CID 90005585) has the molecular formula C52H26O8 and a molecular weight of 778.77 g/mol. Its IUPAC name is 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
PubChem CID90005585
Molecular FormulaC52H26O8
Molecular Weight778.77 g/mol
Exact Mass778.16
IUPAC Name4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)O)cc3)c3ccc4c(C#Cc5ccc(C(=O)O)cc5)cc(C#Cc5ccc(C(=O)O)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C52H26O8/c53-49(54)35-13-1-31(2-14-35)9-21-39-29-40(22-10-32-3-15-36(16-4-32)50(55)56)44-27-28-46-42(24-12-34-7-19-38(20-8-34)52(59)60)30-41(45-26-25-43(39)47(44)48(45)46)23-11-33-5-17-37(18-6-33)51(57)58/h1-8,13-20,25-30H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyKKCMOJXVSJSNKW-UHFFFAOYSA-N
XLogP8.98
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.77
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
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CID 10851921

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid (CID 90005585) is 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2cc(C#Cc3ccc(C(=O)O)cc3)c3ccc4c(C#Cc5ccc(C(=O)O)cc5)cc(C#Cc5ccc(C(=O)O)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid?
The InChIKey is KKCMOJXVSJSNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26O8/c53-49(54)35-13-1-31(2-14-35)9-21-39-29-40(22-10-32-3-15-36(16-4-32)50(55)56)44-27-28-46-42(24-12-34-7-19-38(20-8-34)52(59)60)30-41(45-26-25-43(39)47(44)48(45)46)23-11-33-5-17-37(18-6-33)51(57)58/h1-8,13-20,25-30H,(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid?
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid has a molecular weight of 778.77 g/mol, XLogP of 8.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid is sourced from PubChem (CID 90005585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).