bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene

C99H154N8OS9 — CID 158287449

About bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene

bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene (PubChem CID 158287449) has the molecular formula C99H154N8OS9 and a molecular weight of 1760.98 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene.

Molecular Properties

• Compound Name: bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene
• PubChem CID: 158287449
• Molecular Formula: C99H154N8OS9
• Molecular Weight: 1760.98 g/mol
• Exact Mass: 1758.97
• IUPAC Name: bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene
• SMILES: CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccns1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncsn1
• InChI: InChI=1S/2C9H14.C8H13N.C8H12O.3C8H12S.5C7H11NS.C6H10N2S/c2*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-9-5-8-6;3*1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-6(2,3)5-7-4-9-8-5/h2*4,6-7H,5H2,1-3H3;4-5H,6H2,1-3H3;4*4-6H,1-3H3;5*4-5H,1-3H3;4H,1-3H3
• InChIKey: GKYJOHRKUXKYKG-UHFFFAOYSA-N
• XLogP: 33.63
• TPSA: 115.73 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.98
LogP ≤ 5	33.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene?

The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene (CID 158287449) is bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene.

What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene?

The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene is CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccns1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncsn1.

What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene?

The InChIKey is GKYJOHRKUXKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14.C8H13N.C8H12O.3C8H12S.5C7H11NS.C6H10N2S/c2*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-9-5-8-6;3*1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-6(2,3)5-7-4-9-8-5/h2*4,6-7H,5H2,1-3H3;4-5H,6H2,1-3H3;4*4-6H,1-3H3;5*4-5H,1-3H3;4H,1-3H3.

What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene?

bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene has a molecular weight of 1760.98 g/mol, XLogP of 33.63, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;5-tert-butyl-2H-pyrrole;3-tert-butyl-1,2,4-thiadiazole;tris(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;5-tert-butyl-1,2-thiazole;bis(2-tert-butylthiophene);3-tert-butylthiophene is sourced from PubChem (CID 158287449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).