benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole)

C44H50N20O4 — CID 158986746

About benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole)

benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole) (PubChem CID 158986746) has the molecular formula C44H50N20O4 and a molecular weight of 923.02 g/mol. Its IUPAC name is benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole).

Molecular Properties

• Compound Name: benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole)
• PubChem CID: 158986746
• Molecular Formula: C44H50N20O4
• Molecular Weight: 923.02 g/mol
• Exact Mass: 922.43
• IUPAC Name: benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole)
• SMILES: c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1cncnc1.c1cocn1.c1cocn1.c1nc[nH]n1.c1nc[nH]n1.c1nnco1
• InChI: InChI=1S/C6H6.C5H5N.C4H4N2.C4H5N.C4H4O.3C3H4N2.2C3H3NO.2C2H3N3.C2H2N2O/c2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;5*1-2-5-3-4-1;2*1-3-2-5-4-1;1-3-4-2-5-1/h1-6H;1-5H;1-4H;1-5H;1-4H;3*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5);1-2H
• InChIKey: JPQVLFQRBCAVNK-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 327.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.02
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole)?

The IUPAC name of benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole) (CID 158986746) is benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole).

What is the SMILES notation for benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole)?

The canonical SMILES for benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole) is c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1cncnc1.c1cocn1.c1cocn1.c1nc[nH]n1.c1nc[nH]n1.c1nnco1.

What is the InChIKey of benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole)?

The InChIKey is JPQVLFQRBCAVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.C4H4N2.C4H5N.C4H4O.3C3H4N2.2C3H3NO.2C2H3N3.C2H2N2O/c2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;5*1-2-5-3-4-1;2*1-3-2-5-4-1;1-3-4-2-5-1/h1-6H;1-5H;1-4H;1-5H;1-4H;3*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5);1-2H.

What are the key properties of benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole)?

benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole) has a molecular weight of 923.02 g/mol, XLogP of 7.80, 0 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;furan;tris(1H-imidazole);1,3,4-oxadiazole;bis(1,3-oxazole);pyridine;pyrimidine;1H-pyrrole;bis(1H-1,2,4-triazole) is sourced from PubChem (CID 158986746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).