5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid

C28H6F8O15 — CID 87074087

IUPAC5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c3c(F)c(F)c(F)c(F)c23)c2c(F)c(F)c(F)c(F)c2c1C(=O)O
InChIInChI=1S/C28H6F8O15/c29-13-1-3(15(31)19(35)17(13)33)11(9(25(45)46)7(23(41)42)5(1)21(37)38)27(49)51-28(50)12-4-2(14(30)18(34)20(36)16(4)32)6(22(39)40)8(24(43)44)10(12)26(47)48/h(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyHBNPBEQPMAFPHJ-UHFFFAOYSA-N
MW734.32 g/mol
LogP4.29
Rot. Bonds8

About 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid

5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid (PubChem CID 87074087) has the molecular formula C28H6F8O15 and a molecular weight of 734.32 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid
PubChem CID87074087
Molecular FormulaC28H6F8O15
Molecular Weight734.32 g/mol
Exact Mass733.96
IUPAC Name5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c3c(F)c(F)c(F)c(F)c23)c2c(F)c(F)c(F)c(F)c2c1C(=O)O
InChIInChI=1S/C28H6F8O15/c29-13-1-3(15(31)19(35)17(13)33)11(9(25(45)46)7(23(41)42)5(1)21(37)38)27(49)51-28(50)12-4-2(14(30)18(34)20(36)16(4)32)6(22(39)40)8(24(43)44)10(12)26(47)48/h(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyHBNPBEQPMAFPHJ-UHFFFAOYSA-N
XLogP4.29
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.32
LogP ≤ 54.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid?
The IUPAC name of 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid (CID 87074087) is 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid?
The canonical SMILES for 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid is O=C(O)c1c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c3c(F)c(F)c(F)c(F)c23)c2c(F)c(F)c(F)c(F)c2c1C(=O)O.
What is the InChIKey of 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid?
The InChIKey is HBNPBEQPMAFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F8O15/c29-13-1-3(15(31)19(35)17(13)33)11(9(25(45)46)7(23(41)42)5(1)21(37)38)27(49)51-28(50)12-4-2(14(30)18(34)20(36)16(4)32)6(22(39)40)8(24(43)44)10(12)26(47)48/h(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid?
5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid has a molecular weight of 734.32 g/mol, XLogP of 4.29, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrafluoro-4-(2,3,4-tricarboxy-5,6,7,8-tetrafluoronaphthalene-1-carbonyl)oxycarbonylnaphthalene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87074087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).