benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene

C112H199N13O3S3 — CID 167560901

About benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene

benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene (PubChem CID 167560901) has the molecular formula C112H199N13O3S3 and a molecular weight of 1872.11 g/mol. Its IUPAC name is benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene
• PubChem CID: 167560901
• Molecular Formula: C112H199N13O3S3
• Molecular Weight: 1872.11 g/mol
• Exact Mass: 1870.50
• IUPAC Name: benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccoc1.c1ccsc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
• InChI: InChI=1S/C6H6.C5H5N.3C4H4N2.2C4H5N.2C4H4O.2C4H4S.14C4H10.C3H4N2.C3H3NO.C3H3NS/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6*1-2-4-5-3-1;14*1-4(2)3;3*1-2-5-3-4-1/h1-6H;1-5H;3*1-4H;2*1-5H;4*1-4H;14*4H,1-3H3;1-3H,(H,4,5);2*1-3H
• InChIKey: DQJHNZFADCJBJW-UHFFFAOYSA-N
• XLogP: 37.78
• TPSA: 215.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.11
LogP ≤ 5	37.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene?

The IUPAC name of benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene (CID 167560901) is benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene.

What is the SMILES notation for benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene?

The canonical SMILES for benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccoc1.c1ccsc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.

What is the InChIKey of benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene?

The InChIKey is DQJHNZFADCJBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.3C4H4N2.2C4H5N.2C4H4O.2C4H4S.14C4H10.C3H4N2.C3H3NO.C3H3NS/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6*1-2-4-5-3-1;14*1-4(2)3;3*1-2-5-3-4-1/h1-6H;1-5H;3*1-4H;2*1-5H;4*1-4H;14*4H,1-3H3;1-3H,(H,4,5);2*1-3H.

What are the key properties of benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene?

benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene has a molecular weight of 1872.11 g/mol, XLogP of 37.78, 0 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene is sourced from PubChem (CID 167560901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).