bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole

C64H107N7O2S4 — CID 161203266

IUPACbis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole
SMILESCC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)c1
InChIInChI=1S/2C10H16S.2C9H15NO.2C9H15NS.C8H15N3/c2*1-7(2)9-5-10(8(3)4)11-6-9;4*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8/h2*5-8H,1-4H3;5*5-7H,1-4H3
InChIKeyUVGNJIVKCRFFPD-UHFFFAOYSA-N
MW1134.87 g/mol
LogP22.59
Rot. Bonds14

About bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole

bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole (PubChem CID 161203266) has the molecular formula C64H107N7O2S4 and a molecular weight of 1134.87 g/mol. Its IUPAC name is bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole.

Molecular Properties

Compound Namebis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole
PubChem CID161203266
Molecular FormulaC64H107N7O2S4
Molecular Weight1134.87 g/mol
Exact Mass1133.74
IUPAC Namebis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole
SMILESCC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)c1
InChIInChI=1S/2C10H16S.2C9H15NO.2C9H15NS.C8H15N3/c2*1-7(2)9-5-10(8(3)4)11-6-9;4*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8/h2*5-8H,1-4H3;5*5-7H,1-4H3
InChIKeyUVGNJIVKCRFFPD-UHFFFAOYSA-N
XLogP22.59
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.87
LogP ≤ 522.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole?
The IUPAC name of bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole (CID 161203266) is bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole.
What is the SMILES notation for bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole?
The canonical SMILES for bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole is CC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cc(C(C)C)sn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)c1.
What is the InChIKey of bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole?
The InChIKey is UVGNJIVKCRFFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16S.2C9H15NO.2C9H15NS.C8H15N3/c2*1-7(2)9-5-10(8(3)4)11-6-9;4*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8/h2*5-8H,1-4H3;5*5-7H,1-4H3.
What are the key properties of bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole?
bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole has a molecular weight of 1134.87 g/mol, XLogP of 22.59, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-di(propan-2-yl)-1,2-oxazole);bis(3,5-di(propan-2-yl)-1,2-thiazole);bis(2,4-di(propan-2-yl)thiophene);1,4-di(propan-2-yl)triazole is sourced from PubChem (CID 161203266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).