benzoic acid;bis(4-pyridin-4-ylpyridine)

C34H28N4O4 — CID 139146858

IUPACbenzoic acid;bis(4-pyridin-4-ylpyridine)
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H8N2.2C7H6O2/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-7(9)6-4-2-1-3-5-6/h2*1-8H;2*1-5H,(H,8,9)
InChIKeyLOAIPDBCBANXFL-UHFFFAOYSA-N
MW556.62 g/mol
LogP7.06
Rot. Bonds4

About benzoic acid;bis(4-pyridin-4-ylpyridine)

benzoic acid;bis(4-pyridin-4-ylpyridine) (PubChem CID 139146858) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is benzoic acid;bis(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Namebenzoic acid;bis(4-pyridin-4-ylpyridine)
PubChem CID139146858
Molecular FormulaC34H28N4O4
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Namebenzoic acid;bis(4-pyridin-4-ylpyridine)
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H8N2.2C7H6O2/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-7(9)6-4-2-1-3-5-6/h2*1-8H;2*1-5H,(H,8,9)
InChIKeyLOAIPDBCBANXFL-UHFFFAOYSA-N
XLogP7.06
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
4,4'-(Pyridine-3,5-diyl)dibenzoic acid
CID 44308079
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
benzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 137374707
3-pyridin-3-yl-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463663
4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid
CID 155532268
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
Tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
CID 139044817
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4-[(4-Pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid
CID 10599033

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(4-pyridin-4-ylpyridine)?
The IUPAC name of benzoic acid;bis(4-pyridin-4-ylpyridine) (CID 139146858) is benzoic acid;bis(4-pyridin-4-ylpyridine).
What is the SMILES notation for benzoic acid;bis(4-pyridin-4-ylpyridine)?
The canonical SMILES for benzoic acid;bis(4-pyridin-4-ylpyridine) is O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of benzoic acid;bis(4-pyridin-4-ylpyridine)?
The InChIKey is LOAIPDBCBANXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2.2C7H6O2/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-7(9)6-4-2-1-3-5-6/h2*1-8H;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;bis(4-pyridin-4-ylpyridine)?
benzoic acid;bis(4-pyridin-4-ylpyridine) has a molecular weight of 556.62 g/mol, XLogP of 7.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139146858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).