4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid

C37H26F6N2O10 — CID 19858602

IUPAC4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H20F6N2O2.C10H6O8/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-16H,34-35H2;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyOOLLMCYKYVUMOO-UHFFFAOYSA-N
MW772.61 g/mol
LogP8.33
Rot. Bonds10

About 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid

4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid (PubChem CID 19858602) has the molecular formula C37H26F6N2O10 and a molecular weight of 772.61 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid
PubChem CID19858602
Molecular FormulaC37H26F6N2O10
Molecular Weight772.61 g/mol
Exact Mass772.15
IUPAC Name4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H20F6N2O2.C10H6O8/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-16H,34-35H2;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyOOLLMCYKYVUMOO-UHFFFAOYSA-N
XLogP8.33
TPSA219.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.61
LogP ≤ 58.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid (CID 19858602) is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid?
The InChIKey is OOLLMCYKYVUMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2.C10H6O8/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-16H,34-35H2;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid?
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid has a molecular weight of 772.61 g/mol, XLogP of 8.33, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;benzene-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 19858602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).