benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene

C100H132N4OS — CID 161406174

About benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene

benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene (PubChem CID 161406174) has the molecular formula C100H132N4OS and a molecular weight of 1438.25 g/mol. Its IUPAC name is benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene.

Molecular Properties

• Compound Name: benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene
• PubChem CID: 161406174
• Molecular Formula: C100H132N4OS
• Molecular Weight: 1438.25 g/mol
• Exact Mass: 1437.01
• IUPAC Name: benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene
• SMILES: C.C#CCCCC.C=CCCC.C=Cc1ccc(C)cc1.C=Cc1ccc2ccccc2n1.C=Cc1ccc[nH]1.C=Cc1ccccc1.C=Cc1ccco1.C=Cc1cccs1.C=Cc1ccncc1.CC.CCC.CCC.CCCC.Cc1ccc2ccccc2n1.Cc1ccccc1.c1ccccc1
• InChI: InChI=1S/C11H9N.C10H9N.C9H10.C8H8.C7H7N.C7H8.C6H7N.C6H6O.C6H6S.C6H6.C6H10.C5H10.C4H10.2C3H8.C2H6.CH4/c1-2-10-8-7-9-5-3-4-6-11(9)12-10;1-8-6-7-9-4-2-3-5-10(9)11-8;1-3-9-6-4-8(2)5-7-9;1-2-8-6-4-3-5-7-8;1-2-7-3-5-8-6-4-7;1-7-5-3-2-4-6-7;3*1-2-6-4-3-5-7-6;1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;2*1-3-2;1-2;/h2-8H,1H2;2-7H,1H3;3-7H,1H2,2H3;2-7H,1H2;2-6H,1H2;2-6H,1H3;2-5,7H,1H2;2*2-5H,1H2;1-6H;1H,4-6H2,2H3;3H,1,4-5H2,2H3;3-4H2,1-2H3;2*3H2,1-2H3;1-2H3;1H4
• InChIKey: VUWGHFJYIZFWAS-UHFFFAOYSA-N
• XLogP: 31.85
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.25
LogP ≤ 5	31.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene?

The IUPAC name of benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene (CID 161406174) is benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene.

What is the SMILES notation for benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene?

The canonical SMILES for benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene is C.C#CCCCC.C=CCCC.C=Cc1ccc(C)cc1.C=Cc1ccc2ccccc2n1.C=Cc1ccc[nH]1.C=Cc1ccccc1.C=Cc1ccco1.C=Cc1cccs1.C=Cc1ccncc1.CC.CCC.CCC.CCCC.Cc1ccc2ccccc2n1.Cc1ccccc1.c1ccccc1.

What is the InChIKey of benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene?

The InChIKey is VUWGHFJYIZFWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N.C10H9N.C9H10.C8H8.C7H7N.C7H8.C6H7N.C6H6O.C6H6S.C6H6.C6H10.C5H10.C4H10.2C3H8.C2H6.CH4/c1-2-10-8-7-9-5-3-4-6-11(9)12-10;1-8-6-7-9-4-2-3-5-10(9)11-8;1-3-9-6-4-8(2)5-7-9;1-2-8-6-4-3-5-7-8;1-2-7-3-5-8-6-4-7;1-7-5-3-2-4-6-7;3*1-2-6-4-3-5-7-6;1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;2*1-3-2;1-2;/h2-8H,1H2;2-7H,1H3;3-7H,1H2,2H3;2-7H,1H2;2-6H,1H2;2-6H,1H3;2-5,7H,1H2;2*2-5H,1H2;1-6H;1H,4-6H2,2H3;3H,1,4-5H2,2H3;3-4H2,1-2H3;2*3H2,1-2H3;1-2H3;1H4.

What are the key properties of benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene?

benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene has a molecular weight of 1438.25 g/mol, XLogP of 31.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;butane;ethane;2-ethenylfuran;1-ethenyl-4-methylbenzene;4-ethenylpyridine;2-ethenyl-1H-pyrrole;2-ethenylquinoline;2-ethenylthiophene;hex-1-yne;methane;2-methylquinoline;pent-1-ene;propane;styrene;toluene is sourced from PubChem (CID 161406174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).