benzoic acid;bis(pyridine-4-carboxamide)

C40H36N4O10 — CID 139147421

IUPACbenzoic acid;bis(pyridine-4-carboxamide)
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/4C7H6O2.2C6H6N2O/c4*8-7(9)6-4-2-1-3-5-6;2*7-6(9)5-1-3-8-4-2-5/h4*1-5H,(H,8,9);2*1-4H,(H2,7,9)
InChIKeyFJZWJXQXLAFANG-UHFFFAOYSA-N
MW732.75 g/mol
LogP5.90
Rot. Bonds6

About benzoic acid;bis(pyridine-4-carboxamide)

benzoic acid;bis(pyridine-4-carboxamide) (PubChem CID 139147421) has the molecular formula C40H36N4O10 and a molecular weight of 732.75 g/mol. Its IUPAC name is benzoic acid;bis(pyridine-4-carboxamide).

Molecular Properties

Compound Namebenzoic acid;bis(pyridine-4-carboxamide)
PubChem CID139147421
Molecular FormulaC40H36N4O10
Molecular Weight732.75 g/mol
Exact Mass732.24
IUPAC Namebenzoic acid;bis(pyridine-4-carboxamide)
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/4C7H6O2.2C6H6N2O/c4*8-7(9)6-4-2-1-3-5-6;2*7-6(9)5-1-3-8-4-2-5/h4*1-5H,(H,8,9);2*1-4H,(H2,7,9)
InChIKeyFJZWJXQXLAFANG-UHFFFAOYSA-N
XLogP5.90
TPSA261.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.75
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
2'-[(Pyridin-3-ylmethyl)carbamoyl]biphenyl-2-carboxylic acid
CID 759757
4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoic acid
CID 155532268
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
3,5-Bis(pyridine-4-carbonylamino)benzoic acid
CID 59861562
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4,4'-Bipyridine-terephthalic acid (1/1)
CID 118596757
1,1'-Bis(3,5-dicarboxyphenyl)-[4,4'-bipyridine]-1,1'-diium chloride
CID 132277721
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid
CID 95712320
1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;4-(2-pyridin-4-ylethynyl)benzoic acid;4-(2-pyridin-4-ylethynyl)-N-[[1-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]benzamide
CID 167550540

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(pyridine-4-carboxamide)?
The IUPAC name of benzoic acid;bis(pyridine-4-carboxamide) (CID 139147421) is benzoic acid;bis(pyridine-4-carboxamide).
What is the SMILES notation for benzoic acid;bis(pyridine-4-carboxamide)?
The canonical SMILES for benzoic acid;bis(pyridine-4-carboxamide) is NC(=O)c1ccncc1.NC(=O)c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;bis(pyridine-4-carboxamide)?
The InChIKey is FJZWJXQXLAFANG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6O2.2C6H6N2O/c4*8-7(9)6-4-2-1-3-5-6;2*7-6(9)5-1-3-8-4-2-5/h4*1-5H,(H,8,9);2*1-4H,(H2,7,9).
What are the key properties of benzoic acid;bis(pyridine-4-carboxamide)?
benzoic acid;bis(pyridine-4-carboxamide) has a molecular weight of 732.75 g/mol, XLogP of 5.90, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(pyridine-4-carboxamide) is sourced from PubChem (CID 139147421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).