2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine

C30H22N2O4 — CID 86226986

IUPAC2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine
SMILESO=C(O)c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C20H14O4.C10H8N2/c21-19(22)15-11-16(13-7-3-1-4-8-13)18(20(23)24)17(12-15)14-9-5-2-6-10-14;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-12H,(H,21,22)(H,23,24);1-8H
InChIKeyXFVKXRQTCRCYJJ-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.56
Rot. Bonds5

About 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine

2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine (PubChem CID 86226986) has the molecular formula C30H22N2O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine
PubChem CID86226986
Molecular FormulaC30H22N2O4
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC Name2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine
SMILESO=C(O)c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C20H14O4.C10H8N2/c21-19(22)15-11-16(13-7-3-1-4-8-13)18(20(23)24)17(12-15)14-9-5-2-6-10-14;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-12H,(H,21,22)(H,23,24);1-8H
InChIKeyXFVKXRQTCRCYJJ-UHFFFAOYSA-N
XLogP6.56
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
Isoquinoline-5-carboxylic acid
CID 260936
4-Pyridin-3-yl-benzoic acid
CID 1515244
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11235459
4-(2-Pyridyl)Benzoic Acid
CID 821692
3-(Pyridin-4-yl)benzoic acid
CID 2795562
Isoquinoline-6-carboxylic acid
CID 22128831
2-(Pyridin-4-yl)benzoic acid
CID 12130775

Frequently Asked Questions

What is the IUPAC name of 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine?
The IUPAC name of 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine (CID 86226986) is 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine.
What is the SMILES notation for 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine?
The canonical SMILES for 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine is O=C(O)c1cc(-c2ccccc2)c(C(=O)O)c(-c2ccccc2)c1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine?
The InChIKey is XFVKXRQTCRCYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.C10H8N2/c21-19(22)15-11-16(13-7-3-1-4-8-13)18(20(23)24)17(12-15)14-9-5-2-6-10-14;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-12H,(H,21,22)(H,23,24);1-8H.
What are the key properties of 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine?
2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine has a molecular weight of 474.52 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenylterephthalic acid;4-pyridin-4-ylpyridine is sourced from PubChem (CID 86226986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).