bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane

C85H140N8OS — CID 157369260

IUPACbis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane
SMILESCC.CC(C)C1=CC(N)C(C(C)C)=N1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1
InChIInChI=1S/2C12H18.2C11H17N.C10H18N2.C10H16S.C9H15NO.C8H15N3.C2H6/c2*1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-6(2)9-5-8(11)10(12-9)7(3)4;1-7(2)9-5-10(8(3)4)11-6-9;1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8;1-2/h2*5-10H,1-4H3;2*5-9H,1-4H3;5-8H,11H2,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3;1-2H3
InChIKeyBJOCYJMNAOLPTQ-UHFFFAOYSA-N
MW1322.18 g/mol
LogP26.41
Rot. Bonds16

About bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane

bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane (PubChem CID 157369260) has the molecular formula C85H140N8OS and a molecular weight of 1322.18 g/mol. Its IUPAC name is bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane.

Molecular Properties

Compound Namebis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane
PubChem CID157369260
Molecular FormulaC85H140N8OS
Molecular Weight1322.18 g/mol
Exact Mass1321.09
IUPAC Namebis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane
SMILESCC.CC(C)C1=CC(N)C(C(C)C)=N1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1
InChIInChI=1S/2C12H18.2C11H17N.C10H18N2.C10H16S.C9H15NO.C8H15N3.C2H6/c2*1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-6(2)9-5-8(11)10(12-9)7(3)4;1-7(2)9-5-10(8(3)4)11-6-9;1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8;1-2/h2*5-10H,1-4H3;2*5-9H,1-4H3;5-8H,11H2,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3;1-2H3
InChIKeyBJOCYJMNAOLPTQ-UHFFFAOYSA-N
XLogP26.41
TPSA120.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.18
LogP ≤ 526.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane?
The IUPAC name of bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane (CID 157369260) is bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane.
What is the SMILES notation for bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane?
The canonical SMILES for bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane is CC.CC(C)C1=CC(N)C(C(C)C)=N1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1cn(C(C)C)nn1.CC(C)c1csc(C(C)C)c1.
What is the InChIKey of bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane?
The InChIKey is BJOCYJMNAOLPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18.2C11H17N.C10H18N2.C10H16S.C9H15NO.C8H15N3.C2H6/c2*1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-6(2)9-5-8(11)10(12-9)7(3)4;1-7(2)9-5-10(8(3)4)11-6-9;1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11(7(3)4)10-9-8;1-2/h2*5-10H,1-4H3;2*5-9H,1-4H3;5-8H,11H2,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3;1-2H3.
What are the key properties of bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane?
bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane has a molecular weight of 1322.18 g/mol, XLogP of 26.41, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-di(propan-2-yl)benzene);3,5-di(propan-2-yl)-1,2-oxazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrol-3-amine;2,4-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole;ethane is sourced from PubChem (CID 157369260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).