tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)

C78H50N8O24 — CID 71445169

IUPACtris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.3C10H6O8/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h4*1-8H;3*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLYHOSEZZUZCRGX-UHFFFAOYSA-N
MW1483.29 g/mol
LogP12.57
Rot. Bonds12

About tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)

tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline) (PubChem CID 71445169) has the molecular formula C78H50N8O24 and a molecular weight of 1483.29 g/mol. Its IUPAC name is tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline).

Molecular Properties

Compound Nametris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
PubChem CID71445169
Molecular FormulaC78H50N8O24
Molecular Weight1483.29 g/mol
Exact Mass1482.29
IUPAC Nametris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.3C10H6O8/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h4*1-8H;3*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLYHOSEZZUZCRGX-UHFFFAOYSA-N
XLogP12.57
TPSA550.72 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001483.29
LogP ≤ 512.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 118448774
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CID 19101920
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CID 139240156
palladium;quinoline-8-carboxylic acid
CID 174945118
8-chloroquinoline-7-carboxylic acid
CID 70925417
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
dichlorocopper;hydrogen peroxide;1,10-phenanthroline
CID 158916437
europium;1,10-phenanthroline
CID 20606755
CID 58385596
CID 58385596
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049

Frequently Asked Questions

What is the IUPAC name of tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)?
The IUPAC name of tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline) (CID 71445169) is tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline).
What is the SMILES notation for tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)?
The canonical SMILES for tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline) is O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)?
The InChIKey is LYHOSEZZUZCRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H8N2.3C10H6O8/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h4*1-8H;3*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)?
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline) has a molecular weight of 1483.29 g/mol, XLogP of 12.57, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline) is sourced from PubChem (CID 71445169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).