5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid

C48H26N8O16 — CID 129276144

IUPAC5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)OOC(=O)c2cc(C(=O)O)cc(-c3ncc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)nn4)cn3)c2)cc(-c2cnc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)cn2)c1
InChIInChI=1S/C48H26N8O16/c57-41(58)25-5-21(6-26(13-25)42(59)60)34-1-2-36(55-53-34)33-17-51-40(52-18-33)24-11-30(46(67)68)16-32(12-24)48(70)72-71-47(69)31-10-23(9-29(15-31)45(65)66)38-19-50-39(20-49-38)37-4-3-35(54-56-37)22-7-27(43(61)62)14-28(8-22)44(63)64/h1-20H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyJKENSCDNEUQFEC-UHFFFAOYSA-N
MW970.78 g/mol
LogP5.97
Rot. Bonds14

About 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid

5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid (PubChem CID 129276144) has the molecular formula C48H26N8O16 and a molecular weight of 970.78 g/mol. Its IUPAC name is 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid
PubChem CID129276144
Molecular FormulaC48H26N8O16
Molecular Weight970.78 g/mol
Exact Mass970.15
IUPAC Name5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)OOC(=O)c2cc(C(=O)O)cc(-c3ncc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)nn4)cn3)c2)cc(-c2cnc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)cn2)c1
InChIInChI=1S/C48H26N8O16/c57-41(58)25-5-21(6-26(13-25)42(59)60)34-1-2-36(55-53-34)33-17-51-40(52-18-33)24-11-30(46(67)68)16-32(12-24)48(70)72-71-47(69)31-10-23(9-29(15-31)45(65)66)38-19-50-39(20-49-38)37-4-3-35(54-56-37)22-7-27(43(61)62)14-28(8-22)44(63)64/h1-20H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyJKENSCDNEUQFEC-UHFFFAOYSA-N
XLogP5.97
TPSA379.52 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500970.78
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

5-[5-(3-acetyl-5-carboxyphenyl)pyrimidin-2-yl]benzene-1,3-dicarboxylic acid
CID 129266194
5-[6-[6-(3,5-dicarboxylatophenyl)pyridazin-3-yl]pyridazin-3-yl]benzene-1,3-dicarboxylate
CID 147492490
3-(5-methoxy-2-pyridinyl)-5-methylbenzoic acid
CID 114280879
tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
CID 126638838
3-amino-5-(5-chloro-2-pyridinyl)benzoic acid
CID 143600435
3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68731011
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid
CID 59608227
5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid
CID 118395724
6-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
CID 24729990
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid (CID 129276144) is 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)OOC(=O)c2cc(C(=O)O)cc(-c3ncc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)nn4)cn3)c2)cc(-c2cnc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)nn3)cn2)c1.
What is the InChIKey of 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is JKENSCDNEUQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N8O16/c57-41(58)25-5-21(6-26(13-25)42(59)60)34-1-2-36(55-53-34)33-17-51-40(52-18-33)24-11-30(46(67)68)16-32(12-24)48(70)72-71-47(69)31-10-23(9-29(15-31)45(65)66)38-19-50-39(20-49-38)37-4-3-35(54-56-37)22-7-27(43(61)62)14-28(8-22)44(63)64/h1-20H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68).
What are the key properties of 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid?
5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 970.78 g/mol, XLogP of 5.97, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[3-carboxy-5-[3-carboxy-5-[5-[6-(3,5-dicarboxyphenyl)pyridazin-3-yl]pyrazin-2-yl]benzoyl]peroxycarbonylphenyl]pyrimidin-5-yl]pyridazin-3-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 129276144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).