4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid

C38H22N4O8 — CID 139203267

IUPAC4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3cc4nc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)nc4cc3nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C38H22N4O8/c43-35(44)23-9-1-19(2-10-23)31-32(20-3-11-24(12-4-20)36(45)46)40-28-18-30-29(17-27(28)39-31)41-33(21-5-13-25(14-6-21)37(47)48)34(42-30)22-7-15-26(16-8-22)38(49)50/h1-18H,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyBBMPHLZUTCPFIZ-UHFFFAOYSA-N
MW662.61 g/mol
LogP7.03
Rot. Bonds8

About 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid

4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 139203267) has the molecular formula C38H22N4O8 and a molecular weight of 662.61 g/mol. Its IUPAC name is 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID139203267
Molecular FormulaC38H22N4O8
Molecular Weight662.61 g/mol
Exact Mass662.14
IUPAC Name4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3cc4nc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)nc4cc3nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C38H22N4O8/c43-35(44)23-9-1-19(2-10-23)31-32(20-3-11-24(12-4-20)36(45)46)40-28-18-30-29(17-27(28)39-31)41-33(21-5-13-25(14-6-21)37(47)48)34(42-30)22-7-15-26(16-8-22)38(49)50/h1-18H,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyBBMPHLZUTCPFIZ-UHFFFAOYSA-N
XLogP7.03
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.61
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid (CID 139203267) is 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid is O=C(O)c1ccc(-c2nc3cc4nc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)nc4cc3nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is BBMPHLZUTCPFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O8/c43-35(44)23-9-1-19(2-10-23)31-32(20-3-11-24(12-4-20)36(45)46)40-28-18-30-29(17-27(28)39-31)41-33(21-5-13-25(14-6-21)37(47)48)34(42-30)22-7-15-26(16-8-22)38(49)50/h1-18H,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid?
4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 662.61 g/mol, XLogP of 7.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,7-tris(4-carboxyphenyl)pyrazino[2,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 139203267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).