5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid

C47H25N9O16 — CID 129276101

IUPAC5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3nnc(-c4cc(C(=O)O)cc(C(=O)OOC(=O)c5cc(C(=O)O)cc(-c6cnc(-c7ncc(-c8cc(C(=O)O)cc(C(=O)O)c8)cn7)nc6)c5)c4)nn3)nc2)c1
InChIInChI=1S/C47H25N9O16/c57-40(58)25-3-21(4-26(11-25)41(59)60)20-1-2-35(48-15-20)37-55-53-36(54-56-37)24-9-30(45(67)68)14-32(10-24)47(70)72-71-46(69)31-8-23(7-29(13-31)44(65)66)34-18-51-39(52-19-34)38-49-16-33(17-50-38)22-5-27(42(61)62)12-28(6-22)43(63)64/h1-19H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyBHNVPXYVTKMXAC-UHFFFAOYSA-N
MW971.76 g/mol
LogP5.36
Rot. Bonds14

About 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid

5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid (PubChem CID 129276101) has the molecular formula C47H25N9O16 and a molecular weight of 971.76 g/mol. Its IUPAC name is 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid
PubChem CID129276101
Molecular FormulaC47H25N9O16
Molecular Weight971.76 g/mol
Exact Mass971.14
IUPAC Name5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3nnc(-c4cc(C(=O)O)cc(C(=O)OOC(=O)c5cc(C(=O)O)cc(-c6cnc(-c7ncc(-c8cc(C(=O)O)cc(C(=O)O)c8)cn7)nc6)c5)c4)nn3)nc2)c1
InChIInChI=1S/C47H25N9O16/c57-40(58)25-3-21(4-26(11-25)41(59)60)20-1-2-35(48-15-20)37-55-53-36(54-56-37)24-9-30(45(67)68)14-32(10-24)47(70)72-71-46(69)31-8-23(7-29(13-31)44(65)66)34-18-51-39(52-19-34)38-49-16-33(17-50-38)22-5-27(42(61)62)12-28(6-22)43(63)64/h1-19H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
InChIKeyBHNVPXYVTKMXAC-UHFFFAOYSA-N
XLogP5.36
TPSA392.41 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500971.76
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid (CID 129276101) is 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3nnc(-c4cc(C(=O)O)cc(C(=O)OOC(=O)c5cc(C(=O)O)cc(-c6cnc(-c7ncc(-c8cc(C(=O)O)cc(C(=O)O)c8)cn7)nc6)c5)c4)nn3)nc2)c1.
What is the InChIKey of 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BHNVPXYVTKMXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N9O16/c57-40(58)25-3-21(4-26(11-25)41(59)60)20-1-2-35(48-15-20)37-55-53-36(54-56-37)24-9-30(45(67)68)14-32(10-24)47(70)72-71-46(69)31-8-23(7-29(13-31)44(65)66)34-18-51-39(52-19-34)38-49-16-33(17-50-38)22-5-27(42(61)62)12-28(6-22)43(63)64/h1-19H,(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-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid?
5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid has a molecular weight of 971.76 g/mol, XLogP of 5.36, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-[3-carboxy-5-[3-carboxy-5-[2-[5-(3,5-dicarboxyphenyl)pyrimidin-2-yl]pyrimidin-5-yl]benzoyl]peroxycarbonylphenyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 129276101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).