tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)

C114H84F18N12O12 — CID 139044817

IUPACtris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
SMILESO=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/6C14H10F3NO2.3C10H8N2/c6*15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h6*1-8,18H,(H,19,20);3*1-8H
InChIKeyXCDBTTNXTJWBNA-UHFFFAOYSA-N
MW2155.96 g/mol
LogP31.31
Rot. Bonds21

About tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)

tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid) (PubChem CID 139044817) has the molecular formula C114H84F18N12O12 and a molecular weight of 2155.96 g/mol. Its IUPAC name is tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid).

Molecular Properties

Compound Nametris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
PubChem CID139044817
Molecular FormulaC114H84F18N12O12
Molecular Weight2155.96 g/mol
Exact Mass2154.60
IUPAC Nametris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
SMILESO=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/6C14H10F3NO2.3C10H8N2/c6*15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h6*1-8,18H,(H,19,20);3*1-8H
InChIKeyXCDBTTNXTJWBNA-UHFFFAOYSA-N
XLogP31.31
TPSA373.32 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002155.96
LogP ≤ 531.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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Related Compounds

Copper, tetrakis(mu-(2-((3-trifluoromethyl)phenyl)amino)-3-pyridinecarboxylate-O:O')di-, (cu-Cu)-
CID 85470839
4-Pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)
CID 139147798
Flufenamic acid 2,2'-bipyridine (2:1) co-crystal
CID 168341670
Aluminum;bis(pyridine-4-carboxylate);2-[3-(trifluoromethyl)anilino]benzoate
CID 21502160
2-[N-[2,2-bis(pyridin-2-ylmethylamino)ethyl]-3-(trifluoromethyl)anilino]benzoic acid
CID 87649507
1-Heptyl-4-[1-[3-[4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-heptyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium;methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(4-methylphenyl)-4-[1-[4-(trifluoromethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-phenyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium
CID 159204258
3-[2-[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 161559126
3-[2-[(1S)-6-[N-methyl-4-(3,3,3-trifluoropropyl)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[N-methyl-4-(3,3,3-trifluoropropyl)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 161636784
2-[(5-Fluoro-6-phenylpyridin-3-yl)amino]-5-methylbenzoic acid;5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 161955543
Bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride
CID 173433216
Molybdenum-8-quinolinate
CID 129719450
Bis(2-(2,3-dimethylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139044818

Frequently Asked Questions

What is the IUPAC name of tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)?
The IUPAC name of tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid) (CID 139044817) is tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid).
What is the SMILES notation for tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)?
The canonical SMILES for tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid) is O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)?
The InChIKey is XCDBTTNXTJWBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/6C14H10F3NO2.3C10H8N2/c6*15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h6*1-8,18H,(H,19,20);3*1-8H.
What are the key properties of tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)?
tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid) has a molecular weight of 2155.96 g/mol, XLogP of 31.31, 21 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid) is sourced from PubChem (CID 139044817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).