bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane

C45H68N4O6S2 — CID 161399293

About bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane

bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane (PubChem CID 161399293) has the molecular formula C45H68N4O6S2 and a molecular weight of 825.19 g/mol. Its IUPAC name is bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane.

Molecular Properties

• Compound Name: bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane
• PubChem CID: 161399293
• Molecular Formula: C45H68N4O6S2
• Molecular Weight: 825.19 g/mol
• Exact Mass: 824.46
• IUPAC Name: bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane
• SMILES: C.CC.CC.CC.CC.Cc1noc(NOS(C)=O)c1C.Cc1onc(NOS(C)=O)c1C.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/2C12H10.2C6H10N2O3S.4C2H6.CH4/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5(2)10-7-6(4)8-11-12(3)9;1-4-5(2)7-10-6(4)8-11-12(3)9;4*1-2;/h2*1-10H;1-3H3,(H,7,8);8H,1-3H3;4*1-2H3;1H4
• InChIKey: VUAGUVUWAQWGOB-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.19
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane?

The IUPAC name of bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane (CID 161399293) is bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane.

What is the SMILES notation for bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane?

The canonical SMILES for bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane is C.CC.CC.CC.CC.Cc1noc(NOS(C)=O)c1C.Cc1onc(NOS(C)=O)c1C.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.

What is the InChIKey of bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane?

The InChIKey is VUAGUVUWAQWGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10.2C6H10N2O3S.4C2H6.CH4/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5(2)10-7-6(4)8-11-12(3)9;1-4-5(2)7-10-6(4)8-11-12(3)9;4*1-2;/h2*1-10H;1-3H3,(H,7,8);8H,1-3H3;4*1-2H3;1H4.

What are the key properties of bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane?

bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane has a molecular weight of 825.19 g/mol, XLogP of 13.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1'-biphenyl);[(3,4-dimethyl-1,2-oxazol-5-yl)amino] methanesulfinate;[(4,5-dimethyl-1,2-oxazol-3-yl)amino] methanesulfinate;ethane;methane is sourced from PubChem (CID 161399293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).