7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine

C39H36F3NS — CID 164932068

About 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine

7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine (PubChem CID 164932068) has the molecular formula C39H36F3NS and a molecular weight of 608.79 g/mol. Its IUPAC name is 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine.

Molecular Properties

• Compound Name: 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine
• PubChem CID: 164932068
• Molecular Formula: C39H36F3NS
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.26
• IUPAC Name: 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine
• SMILES: [2H]c1cc2c(C)c(-c3ccc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)cc3)sc2c(-c2cc(C(C)(C)C)c3ccccc3c2)n1
• InChI: InChI=1S/C39H36F3NS/c1-24-31-19-20-43-34(30-21-29-9-7-8-10-32(29)33(22-30)37(2,3)4)36(31)44-35(24)28-17-15-27(16-18-28)26-13-11-25(12-14-26)23-38(5,6)39(40,41)42/h7-22H,23H2,1-6H3/i20D
• InChIKey: BXCXSOHBXXKCFG-YVHRXSIGSA-N
• XLogP: 12.19
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine?

The IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine (CID 164932068) is 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine.

What is the SMILES notation for 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine?

The canonical SMILES for 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine is [2H]c1cc2c(C)c(-c3ccc(-c4ccc(CC(C)(C)C(F)(F)F)cc4)cc3)sc2c(-c2cc(C(C)(C)C)c3ccccc3c2)n1.

What is the InChIKey of 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine?

The InChIKey is BXCXSOHBXXKCFG-YVHRXSIGSA-N. The full InChI is InChI=1S/C39H36F3NS/c1-24-31-19-20-43-34(30-21-29-9-7-8-10-32(29)33(22-30)37(2,3)4)36(31)44-35(24)28-17-15-27(16-18-28)26-13-11-25(12-14-26)23-38(5,6)39(40,41)42/h7-22H,23H2,1-6H3/i20D.

What are the key properties of 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine?

7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine has a molecular weight of 608.79 g/mol, XLogP of 12.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 164932068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).