benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene

C80H132N12OS5 — CID 160803333

About benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene

benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene (PubChem CID 160803333) has the molecular formula C80H132N12OS5 and a molecular weight of 1438.35 g/mol. Its IUPAC name is benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene.

Molecular Properties

• Compound Name: benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene
• PubChem CID: 160803333
• Molecular Formula: C80H132N12OS5
• Molecular Weight: 1438.35 g/mol
• Exact Mass: 1436.93
• IUPAC Name: benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene
• SMILES: C.C.C.C.C.C.C.C.C.C.C1=CCC=C1.C1=CCC=C1.C1=CCCC1.C1=CN=CC1.C1=CNCCC1.C1=CSCC1.C1CNSC1.O=C1CCCN1.S=C1CCCN1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cscn1
• InChI: InChI=1S/C6H6.C5H9N.2C5H5N.C5H8.2C5H6.2C4H4N2.C4H7NO.C4H7NS.C4H5N.C4H6S.C4H4S.C3H3NS.C3H7NS.10CH4/c4*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;2*6-4-2-1-3-5-4;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;;;;;;;;;;/h1-6H;2,4,6H,1,3,5H2;2*1-5H;1-2H,3-5H2;2*1-4H,5H2;2*1-4H;2*1-3H2,(H,5,6);1,3-4H,2H2;1,3H,2,4H2;1-4H;1-3H;4H,1-3H2;10*1H4
• InChIKey: SDJGZHMTWMLVMK-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 167.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.35
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene?

The IUPAC name of benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene (CID 160803333) is benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene.

What is the SMILES notation for benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene?

The canonical SMILES for benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene is C.C.C.C.C.C.C.C.C.C.C1=CCC=C1.C1=CCC=C1.C1=CCCC1.C1=CN=CC1.C1=CNCCC1.C1=CSCC1.C1CNSC1.O=C1CCCN1.S=C1CCCN1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cscn1.

What is the InChIKey of benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene?

The InChIKey is SDJGZHMTWMLVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H9N.2C5H5N.C5H8.2C5H6.2C4H4N2.C4H7NO.C4H7NS.C4H5N.C4H6S.C4H4S.C3H3NS.C3H7NS.10CH4/c4*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;2*6-4-2-1-3-5-4;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;;;;;;;;;;/h1-6H;2,4,6H,1,3,5H2;2*1-5H;1-2H,3-5H2;2*1-4H,5H2;2*1-4H;2*1-3H2,(H,5,6);1,3-4H,2H2;1,3H,2,4H2;1-4H;1-3H;4H,1-3H2;10*1H4.

What are the key properties of benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene?

benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene has a molecular weight of 1438.35 g/mol, XLogP of 23.50, 0 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(cyclopenta-1,3-diene);cyclopentene;2,3-dihydrothiophene;methane;pyrazine;bis(pyridine);pyrimidine;3H-pyrrole;pyrrolidine-2-thione;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,3-thiazole;1,2-thiazolidine;thiophene is sourced from PubChem (CID 160803333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).