2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) — IUPAC name, SMILES, InChIKey & properties

Name: 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)

2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) (PubChem CID 158987693) has the molecular formula C92H129N11O3S4 and a molecular weight of 1565.39 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole).

Molecular Properties

Compound Name	2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)
PubChem CID	158987693
Molecular Formula	C92H129N11O3S4
Molecular Weight	1565.39 g/mol
Exact Mass	1563.92
IUPAC Name	2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)
SMILES	C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)n[nH]1.C#Cc1ncc(C(C)(C)C)[nH]1.C=Cc1cc(C(C)(C)C)on1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1nc(C(C)(C)C)cs1.C=Cc1ncc(C(C)(C)C)s1.C=Cc1nscc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1
InChI	InChI=1S/2C10H13N.2C9H12N2.C9H13NO.4C9H13NS.C9H14O2/c21-5-9-8(6-7-11-9)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;21-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h21,6H,7H2,2-4H3;21,6H,2-4H3,(H,10,11);5*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3
InChIKey	JPTUFCDIHJJTPS-UHFFFAOYSA-N
XLogP	24.32
TPSA	185.97 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	5
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.39
LogP ≤ 5	24.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) (CID 158987693) is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole).

What is the SMILES notation for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) is C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1cc(C(C)(C)C)n[nH]1.C#Cc1ncc(C(C)(C)C)[nH]1.C=Cc1cc(C(C)(C)C)on1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1nc(C(C)(C)C)cs1.C=Cc1ncc(C(C)(C)C)s1.C=Cc1nscc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1.

What is the InChIKey of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The InChIKey is JPTUFCDIHJJTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N.2C9H12N2.C9H13NO.4C9H13NS.C9H14O2/c2*1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;2*1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h2*1,6H,7H2,2-4H3;2*1,6H,2-4H3,(H,10,11);5*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3.

What are the key properties of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

Where does this data come from?

All data for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;3-tert-butyl-5-ethynyl-1H-pyrazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) is sourced from PubChem (CID 158987693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).