bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);3-tert-butylthiophene — IUPAC name, SMILES, InChIKey & properties

Name: bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);3-tert-butylthiophene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);3-tert-butylthiophene (PubChem CID 157234721) has the molecular formula C123H192N10O3S8 and a molecular weight of 2115.49 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);3-tert-butylthiophene.

Molecular Properties

Compound Name	bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);3-tert-butylthiophene
PubChem CID	157234721
Molecular Formula	C123H192N10O3S8
Molecular Weight	2115.49 g/mol
Exact Mass	2113.29
IUPAC Name	bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(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)C1=NCC=C1.CC(C)(C)C1=NCC=N1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccno1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncns1
InChI	InChI=1S/2C9H14.2C8H13N.2C8H12O.4C8H12S.C7H12N2.C7H11NO.3C7H11NS.C6H10N2S/c21-9(2,3)8-6-4-5-7-8;21-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;31-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-9-5-8-6;21-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-4-8-9-5/h24,6-7H,5H2,1-3H3;24-5H,6H2,1-3H3;64-6H,1-3H3;4H,5H2,1-3H3;44-5H,1-3H3;4H,1-3H3
InChIKey	AUMQTJTXBCFBBE-UHFFFAOYSA-N
XLogP	39.91
TPSA	166.20 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds
Heavy Atoms	144
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2115.49
LogP ≤ 5	39.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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

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Frequently Asked Questions

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

The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);3-tert-butylthiophene (CID 157234721) is bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);3-tert-butylthiophene.

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

The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(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)C1=NCC=C1.CC(C)(C)C1=NCC=N1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1cccs1.CC(C)(C)c1ccno1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncns1.

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

The InChIKey is AUMQTJTXBCFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14.2C8H13N.2C8H12O.4C8H12S.C7H12N2.C7H11NO.3C7H11NS.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;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;3*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-9-5-8-6;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-4-8-9-5/h2*4,6-7H,5H2,1-3H3;2*4-5H,6H2,1-3H3;6*4-6H,1-3H3;4H,5H2,1-3H3;4*4-5H,1-3H3;4H,1-3H3.

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

Where does this data come from?

All data for bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;3-tert-butylfuran;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-2H-pyrrole);5-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);4-tert-butyl-1,3-thiazole;tris(2-tert-butylthiophene);3-tert-butylthiophene is sourced from PubChem (CID 157234721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).