2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)

C48H34N6O8 — CID 139194492

IUPAC2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)
SMILESO=C(O)c1ccccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccccc1C(=O)O)C3=O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C28H14N2O8.4C5H5N/c31-23-15-9-11-17-22-18(26(34)30(25(17)33)20-8-4-2-6-14(20)28(37)38)12-10-16(21(15)22)24(32)29(23)19-7-3-1-5-13(19)27(35)36;4*1-2-4-6-5-3-1/h1-12H,(H,35,36)(H,37,38);4*1-5H
InChIKeyKKAPOMLDUMWZRE-UHFFFAOYSA-N
MW822.83 g/mol
LogP8.16
Rot. Bonds4

About 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)

2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine) (PubChem CID 139194492) has the molecular formula C48H34N6O8 and a molecular weight of 822.83 g/mol. Its IUPAC name is 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine).

Molecular Properties

Compound Name2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)
PubChem CID139194492
Molecular FormulaC48H34N6O8
Molecular Weight822.83 g/mol
Exact Mass822.24
IUPAC Name2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)
SMILESO=C(O)c1ccccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccccc1C(=O)O)C3=O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C28H14N2O8.4C5H5N/c31-23-15-9-11-17-22-18(26(34)30(25(17)33)20-8-4-2-6-14(20)28(37)38)12-10-16(21(15)22)24(32)29(23)19-7-3-1-5-13(19)27(35)36;4*1-2-4-6-5-3-1/h1-12H,(H,35,36)(H,37,38);4*1-5H
InChIKeyKKAPOMLDUMWZRE-UHFFFAOYSA-N
XLogP8.16
TPSA200.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.83
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)?
The IUPAC name of 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine) (CID 139194492) is 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine).
What is the SMILES notation for 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)?
The canonical SMILES for 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine) is O=C(O)c1ccccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccccc1C(=O)O)C3=O.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)?
The InChIKey is KKAPOMLDUMWZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O8.4C5H5N/c31-23-15-9-11-17-22-18(26(34)30(25(17)33)20-8-4-2-6-14(20)28(37)38)12-10-16(21(15)22)24(32)29(23)19-7-3-1-5-13(19)27(35)36;4*1-2-4-6-5-3-1/h1-12H,(H,35,36)(H,37,38);4*1-5H.
What are the key properties of 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)?
2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine) has a molecular weight of 822.83 g/mol, XLogP of 8.16, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(2-carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine) is sourced from PubChem (CID 139194492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).