2,5-dibenzoylterephthalic acid;tetrakis(pyridine)

C42H34N4O6 — CID 139070460

IUPAC2,5-dibenzoylterephthalic acid;tetrakis(pyridine)
SMILESO=C(O)c1cc(C(=O)c2ccccc2)c(C(=O)O)cc1C(=O)c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C22H14O6.4C5H5N/c23-19(13-7-3-1-4-8-13)15-11-18(22(27)28)16(12-17(15)21(25)26)20(24)14-9-5-2-6-10-14;4*1-2-4-6-5-3-1/h1-12H,(H,25,26)(H,27,28);4*1-5H
InChIKeySUSTWSYSIOXMDY-UHFFFAOYSA-N
MW690.76 g/mol
LogP7.87
Rot. Bonds6

About 2,5-dibenzoylterephthalic acid;tetrakis(pyridine)

2,5-dibenzoylterephthalic acid;tetrakis(pyridine) (PubChem CID 139070460) has the molecular formula C42H34N4O6 and a molecular weight of 690.76 g/mol. Its IUPAC name is 2,5-dibenzoylterephthalic acid;tetrakis(pyridine).

Molecular Properties

Compound Name2,5-dibenzoylterephthalic acid;tetrakis(pyridine)
PubChem CID139070460
Molecular FormulaC42H34N4O6
Molecular Weight690.76 g/mol
Exact Mass690.25
IUPAC Name2,5-dibenzoylterephthalic acid;tetrakis(pyridine)
SMILESO=C(O)c1cc(C(=O)c2ccccc2)c(C(=O)O)cc1C(=O)c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C22H14O6.4C5H5N/c23-19(13-7-3-1-4-8-13)15-11-18(22(27)28)16(12-17(15)21(25)26)20(24)14-9-5-2-6-10-14;4*1-2-4-6-5-3-1/h1-12H,(H,25,26)(H,27,28);4*1-5H
InChIKeySUSTWSYSIOXMDY-UHFFFAOYSA-N
XLogP7.87
TPSA160.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4-[(2,2':6',2''-Terpyridin)-4''-yl]benzoic acid
CID 21197032
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4-([4,2':6',4''-Terpyridin]-4'-yl)benzoic acid
CID 102289736
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
4-(4-Fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid
CID 67335543
4-(4-fluorophenyl)-2-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]benzoic acid
CID 67336224
4-(4-Fluorophenyl)-2-[2-(4-pyridin-3-ylphenyl)ethenyl]benzoic acid
CID 67336227
4-(4-Fluorophenyl)-2-[2-(4-pyridin-3-ylphenyl)ethyl]benzoic acid
CID 67337279
4-(4-Fluorophenyl)-2-[2-(4-pyridin-3-ylphenyl)ethynyl]benzoic acid
CID 67337508

Frequently Asked Questions

What is the IUPAC name of 2,5-dibenzoylterephthalic acid;tetrakis(pyridine)?
The IUPAC name of 2,5-dibenzoylterephthalic acid;tetrakis(pyridine) (CID 139070460) is 2,5-dibenzoylterephthalic acid;tetrakis(pyridine).
What is the SMILES notation for 2,5-dibenzoylterephthalic acid;tetrakis(pyridine)?
The canonical SMILES for 2,5-dibenzoylterephthalic acid;tetrakis(pyridine) is O=C(O)c1cc(C(=O)c2ccccc2)c(C(=O)O)cc1C(=O)c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of 2,5-dibenzoylterephthalic acid;tetrakis(pyridine)?
The InChIKey is SUSTWSYSIOXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6.4C5H5N/c23-19(13-7-3-1-4-8-13)15-11-18(22(27)28)16(12-17(15)21(25)26)20(24)14-9-5-2-6-10-14;4*1-2-4-6-5-3-1/h1-12H,(H,25,26)(H,27,28);4*1-5H.
What are the key properties of 2,5-dibenzoylterephthalic acid;tetrakis(pyridine)?
2,5-dibenzoylterephthalic acid;tetrakis(pyridine) has a molecular weight of 690.76 g/mol, XLogP of 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibenzoylterephthalic acid;tetrakis(pyridine) is sourced from PubChem (CID 139070460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).