benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene

C37H40N8O2S2 — CID 158117211

IUPACbenzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene
SMILES[O-][n+]1ccccc1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/C6H6.C5H5NO.C5H5N.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NS/c1-2-4-6-5-3-1;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;3*1-2-5-3-4-1/h1-6H;1-5H;1-5H;1-5H;2*1-4H;2*1-3H,(H,4,5);1-3H
InChIKeyPOMCZEXVKCCJGM-UHFFFAOYSA-N
MW692.92 g/mol
LogP9.09
Rot. Bonds

About benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene

benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene (PubChem CID 158117211) has the molecular formula C37H40N8O2S2 and a molecular weight of 692.92 g/mol. Its IUPAC name is benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene.

Molecular Properties

Compound Namebenzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene
PubChem CID158117211
Molecular FormulaC37H40N8O2S2
Molecular Weight692.92 g/mol
Exact Mass692.27
IUPAC Namebenzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene
SMILES[O-][n+]1ccccc1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/C6H6.C5H5NO.C5H5N.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NS/c1-2-4-6-5-3-1;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;3*1-2-5-3-4-1/h1-6H;1-5H;1-5H;1-5H;2*1-4H;2*1-3H,(H,4,5);1-3H
InChIKeyPOMCZEXVKCCJGM-UHFFFAOYSA-N
XLogP9.09
TPSA139.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.92
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene with MolForge

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Related Compounds

1-(furan-2-yl)-4-(1H-imidazol-2-yl)-1,2-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 141327986
furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene
CID 157055612
benzene;furan;1H-imidazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;thiophene;1,3,5-triazine
CID 157132512
3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene
CID 157330566
benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157408024
ethane;furan;pyrazine;pyridine;pyrimidine;1H-pyrrole;thiophene
CID 157452308
octakis(2,2-dimethylpropane);furan;1H-imidazole;1,3-oxazole;pyridine;bis(1H-pyrrole);thiophene
CID 157493225
furan;1H-imidazole;4H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(pyridine);bis(pyrimidine);1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157529929
3-butyl-2,5-dimethylfuran;2,4-dimethylfuran;2,5-dimethylfuran;2,5-dimethyl-1H-imidazole;2,6-dimethylpyrazine;2,5-dimethylpyridine;2,6-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,5-dimethyl-1,3-thiazole;2,4-dimethylthiophene;2,5-dimethylthiophene;2,3,5-trimethylthiophene
CID 157531221
4-butyl-2-methylfuran;2,3-dimethylthiophene;methane;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 157585923
azepane;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene
CID 157938964
furan;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene
CID 158016625

Frequently Asked Questions

What is the IUPAC name of benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene?
The IUPAC name of benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene (CID 158117211) is benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene.
What is the SMILES notation for benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene?
The canonical SMILES for benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene is [O-][n+]1ccccc1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cscn1.
What is the InChIKey of benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene?
The InChIKey is POMCZEXVKCCJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5NO.C5H5N.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NS/c1-2-4-6-5-3-1;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;3*1-2-5-3-4-1/h1-6H;1-5H;1-5H;1-5H;2*1-4H;2*1-3H,(H,4,5);1-3H.
What are the key properties of benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene?
benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene has a molecular weight of 692.92 g/mol, XLogP of 9.09, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;furan;bis(1H-imidazole);1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene is sourced from PubChem (CID 158117211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).