but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene

C147H160N4OS6 — CID 159610452

About but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene

but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene (PubChem CID 159610452) has the molecular formula C147H160N4OS6 and a molecular weight of 2191.33 g/mol. Its IUPAC name is but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene.

Molecular Properties

• Compound Name: but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene
• PubChem CID: 159610452
• Molecular Formula: C147H160N4OS6
• Molecular Weight: 2191.33 g/mol
• Exact Mass: 2189.09
• IUPAC Name: but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene
• SMILES: CC#CC.CC=CC.Cc1c2ccccc2c(C)c2cc3ccccc3cc12.Cc1c2ccccc2c(C)c2ccccc12.Cc1cc2cc3sc(C)cc3cc2s1.Cc1cc2sc(C)cc2s1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc(C)n1C.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.Cc1ccc2c(c1)c1cc(C)ccc1n2C.Cc1cnc(C)s1
• InChI: InChI=1S/C20H16.C17H18.C16H14.C15H15N.C12H10S2.C12H12.C8H8S2.C8H10.C7H11N.C7H9N.C6H8O.C6H8S.C5H7NS.C4H8.C4H6/c1-13-17-9-5-6-10-18(17)14(2)20-12-16-8-4-3-7-15(16)11-19(13)20;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-10-4-6-14-12(8-10)13-9-11(2)5-7-15(13)16(14)3;1-7-3-9-5-12-10(4-8(2)14-12)6-11(9)13-7;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-5-3-7-8(9-5)4-6(2)10-7;1-7-3-5-8(2)6-4-7;1-6-4-5-7(2)8(6)3;1-6-3-4-7(2)8-5-6;2*1-5-3-4-6(2)7-5;1-4-3-6-5(2)7-4;2*1-3-4-2/h3-12H,1-2H3;5-10H,1-4H3;3-10H,1-2H3;4-9H,1-3H3;3-6H,1-2H3;3-8H,1-2H3;3-4H,1-2H3;3-6H,1-2H3;4-5H,1-3H3;3-5H,1-2H3;2*3-4H,1-2H3;3H,1-2H3;3-4H,1-2H3;1-2H3
• InChIKey: MMPYAAFPWMWUHM-UHFFFAOYSA-N
• XLogP: 44.98
• TPSA: 48.78 Ų
• H-Bond Acceptors: 11
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.33
LogP ≤ 5	44.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene?

The IUPAC name of but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene (CID 159610452) is but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene.

What is the SMILES notation for but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene?

The canonical SMILES for but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene is CC#CC.CC=CC.Cc1c2ccccc2c(C)c2cc3ccccc3cc12.Cc1c2ccccc2c(C)c2ccccc12.Cc1cc2cc3sc(C)cc3cc2s1.Cc1cc2sc(C)cc2s1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc(C)n1C.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.Cc1ccc2c(c1)c1cc(C)ccc1n2C.Cc1cnc(C)s1.

What is the InChIKey of but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene?

The InChIKey is MMPYAAFPWMWUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16.C17H18.C16H14.C15H15N.C12H10S2.C12H12.C8H8S2.C8H10.C7H11N.C7H9N.C6H8O.C6H8S.C5H7NS.C4H8.C4H6/c1-13-17-9-5-6-10-18(17)14(2)20-12-16-8-4-3-7-15(16)11-19(13)20;1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-10-4-6-14-12(8-10)13-9-11(2)5-7-15(13)16(14)3;1-7-3-9-5-12-10(4-8(2)14-12)6-11(9)13-7;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-5-3-7-8(9-5)4-6(2)10-7;1-7-3-5-8(2)6-4-7;1-6-4-5-7(2)8(6)3;1-6-3-4-7(2)8-5-6;2*1-5-3-4-6(2)7-5;1-4-3-6-5(2)7-4;2*1-3-4-2/h3-12H,1-2H3;5-10H,1-4H3;3-10H,1-2H3;4-9H,1-3H3;3-6H,1-2H3;3-8H,1-2H3;3-4H,1-2H3;3-6H,1-2H3;4-5H,1-3H3;3-5H,1-2H3;2*3-4H,1-2H3;3H,1-2H3;3-4H,1-2H3;1-2H3.

What are the key properties of but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene?

but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene has a molecular weight of 2191.33 g/mol, XLogP of 44.98, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ene;but-2-yne;9,10-dimethylanthracene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,5-dimethylpyridine;5,12-dimethyltetracene;2,5-dimethyl-1,3-thiazole;2,5-dimethylthieno[3,2-b]thiophene;2,6-dimethylthieno[2,3-f][1]benzothiole;2,5-dimethylthiophene;2,7,9,9-tetramethylfluorene;3,6,9-trimethylcarbazole;1,2,5-trimethylpyrrole;1,4-xylene is sourced from PubChem (CID 159610452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).