deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane

C49H93NOS — CID 158189375

About deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane

deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane (PubChem CID 158189375) has the molecular formula C49H93NOS and a molecular weight of 745.36 g/mol. Its IUPAC name is deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane.

Molecular Properties

• Compound Name: deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane
• PubChem CID: 158189375
• Molecular Formula: C49H93NOS
• Molecular Weight: 745.36 g/mol
• Exact Mass: 744.70
• IUPAC Name: deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane
• SMILES: CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1cccc(C(C)(C)C)n1.[H][2H]
• InChI: InChI=1S/C13H21N.C12H20O.C12H20S.2C5H12.C2H6.H2/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-5(2,3)4;1-2;/h7-9H,1-6H3;2*7-8H,1-6H3;2*1-4H3;1-2H3;1H/i;;;;;;1+1
• InChIKey: FZOATFCPZUNCOD-KTTJZPQESA-N
• XLogP: 17.27
• TPSA: 26.03 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.36
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane?

The IUPAC name of deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane (CID 158189375) is deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane.

What is the SMILES notation for deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane?

The canonical SMILES for deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane is CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1cccc(C(C)(C)C)n1.[H][2H].

What is the InChIKey of deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane?

The InChIKey is FZOATFCPZUNCOD-KTTJZPQESA-N. The full InChI is InChI=1S/C13H21N.C12H20O.C12H20S.2C5H12.C2H6.H2/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-5(2,3)4;1-2;/h7-9H,1-6H3;2*7-8H,1-6H3;2*1-4H3;1-2H3;1H/i;;;;;;1+1.

What are the key properties of deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane?

deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane has a molecular weight of 745.36 g/mol, XLogP of 17.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;2,5-ditert-butylfuran;2,6-ditert-butylpyridine;2,5-ditert-butylthiophene;bis(2,2-dimethylpropane);ethane is sourced from PubChem (CID 158189375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).