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

C44H26O8 — CID 90005588

IUPAC4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c3ccc4c(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C44H26O8/c45-41(46)27-9-1-23(2-10-27)35-21-36(24-3-11-28(12-4-24)42(47)48)32-19-20-34-38(26-7-15-30(16-8-26)44(51)52)22-37(25-5-13-29(14-6-25)43(49)50)33-18-17-31(35)39(32)40(33)34/h1-22H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyHVCDAMXLLUJLQZ-UHFFFAOYSA-N
MW682.68 g/mol
LogP10.04
Rot. Bonds8

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

4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid (PubChem CID 90005588) has the molecular formula C44H26O8 and a molecular weight of 682.68 g/mol. Its IUPAC name is 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid
PubChem CID90005588
Molecular FormulaC44H26O8
Molecular Weight682.68 g/mol
Exact Mass682.16
IUPAC Name4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c3ccc4c(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C44H26O8/c45-41(46)27-9-1-23(2-10-27)35-21-36(24-3-11-28(12-4-24)42(47)48)32-19-20-34-38(26-7-15-30(16-8-26)44(51)52)22-37(25-5-13-29(14-6-25)43(49)50)33-18-17-31(35)39(32)40(33)34/h1-22H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyHVCDAMXLLUJLQZ-UHFFFAOYSA-N
XLogP10.04
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.68
LogP ≤ 510.04
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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Frequently Asked Questions

What is the IUPAC name of 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid?
The IUPAC name of 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid (CID 90005588) is 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid.
What is the SMILES notation for 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid?
The canonical SMILES for 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c3ccc4c(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid?
The InChIKey is HVCDAMXLLUJLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O8/c45-41(46)27-9-1-23(2-10-27)35-21-36(24-3-11-28(12-4-24)42(47)48)32-19-20-34-38(26-7-15-30(16-8-26)44(51)52)22-37(25-5-13-29(14-6-25)43(49)50)33-18-17-31(35)39(32)40(33)34/h1-22H,(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid?
4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid has a molecular weight of 682.68 g/mol, XLogP of 10.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]benzoic acid is sourced from PubChem (CID 90005588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).