benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole

C102H128N40O2S2 — CID 158514101

About benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole

benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole (PubChem CID 158514101) has the molecular formula C102H128N40O2S2 and a molecular weight of 2010.56 g/mol. Its IUPAC name is benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole.

Molecular Properties

• Compound Name: benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole
• PubChem CID: 158514101
• Molecular Formula: C102H128N40O2S2
• Molecular Weight: 2010.56 g/mol
• Exact Mass: 2009.06
• IUPAC Name: benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole
• SMILES: C1=CCC=C1.C1=CCC=CC1.C1=CCCC=C1.C1=CCN=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NCN=C1.C1=NCN=C1.C1=NCN=N1.C1=NN=NC1.C1CCCC1.C1CCCCC1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnnnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1.c1nn[nH]n1
• InChI: InChI=1S/C6H12.2C6H8.C6H6.C5H5N.C5H10.C5H6.3C4H4N2.4C4H5N.3C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS.2C2H3N3.CH2N4/c5*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-2-4-6-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h1-6H2;1-2,5-6H,3-4H2;1-4H,5-6H2;1-6H;1-5H;1-5H2;1-4H,5H2;3*1-4H;2*1,3-4H,2H2;2*1-3H,4H2;3*1-3H;3*1-2H,3H2;4*1-3H;2*1H,2H2;1H,(H,2,3,4,5)
• InChIKey: HLKMLSUPLBXGFJ-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 536.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 43
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.56
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole?

The IUPAC name of benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole (CID 158514101) is benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole.

What is the SMILES notation for benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole?

The canonical SMILES for benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole is C1=CCC=C1.C1=CCC=CC1.C1=CCCC=C1.C1=CCN=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NCN=C1.C1=NCN=C1.C1=NCN=N1.C1=NN=NC1.C1CCCC1.C1CCCCC1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnnnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1.c1nn[nH]n1.

What is the InChIKey of benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole?

The InChIKey is HLKMLSUPLBXGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.2C6H8.C6H6.C5H5N.C5H10.C5H6.3C4H4N2.4C4H5N.3C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS.2C2H3N3.CH2N4/c5*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;1-2-4-6-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h1-6H2;1-2,5-6H,3-4H2;1-4H,5-6H2;1-6H;1-5H;1-5H2;1-4H,5H2;3*1-4H;2*1,3-4H,2H2;2*1-3H,4H2;3*1-3H;3*1-2H,3H2;4*1-3H;2*1H,2H2;1H,(H,2,3,4,5).

What are the key properties of benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole?

benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole has a molecular weight of 2010.56 g/mol, XLogP of 21.47, 0 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole is sourced from PubChem (CID 158514101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).