2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol

C54H60F3N5O — CID 171052032

About 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol

2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol (PubChem CID 171052032) has the molecular formula C54H60F3N5O and a molecular weight of 854.11 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol
• PubChem CID: 171052032
• Molecular Formula: C54H60F3N5O
• Molecular Weight: 854.11 g/mol
• Exact Mass: 853.49
• IUPAC Name: 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol
• SMILES: [2H]C([2H])(c1ncc2c(n1)nc(-c1cccc(-c3cc(C(C)(C)C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n3)c1)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C)C(F)(F)F
• InChI: InChI=1S/C54H60F3N5O/c1-31(2)39-23-36(33-18-15-14-16-19-33)24-40(32(3)4)47(39)62-45-30-58-46(29-54(55,56)57)60-49(45)61-50(62)35-21-17-20-34(22-35)43-27-38(52(8,9)10)28-44(59-43)41-25-37(51(5,6)7)26-42(48(41)63)53(11,12)13/h14-28,30-32,63H,29H2,1-13H3/i29D2
• InChIKey: UARRJRPSSTZXPO-DNBURNPGSA-N
• XLogP: 14.83
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.11
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol (CID 171052032) is 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol is [2H]C([2H])(c1ncc2c(n1)nc(-c1cccc(-c3cc(C(C)(C)C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n3)c1)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C)C(F)(F)F.

What is the InChIKey of 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol?

The InChIKey is UARRJRPSSTZXPO-DNBURNPGSA-N. The full InChI is InChI=1S/C54H60F3N5O/c1-31(2)39-23-36(33-18-15-14-16-19-33)24-40(32(3)4)47(39)62-45-30-58-46(29-54(55,56)57)60-49(45)61-50(62)35-21-17-20-34(22-35)43-27-38(52(8,9)10)28-44(59-43)41-25-37(51(5,6)7)26-42(48(41)63)53(11,12)13/h14-28,30-32,63H,29H2,1-13H3/i29D2.

What are the key properties of 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol?

2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol has a molecular weight of 854.11 g/mol, XLogP of 14.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-tert-butyl-6-[3-[2-(1,1-dideuterio-2,2,2-trifluoroethyl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]purin-8-yl]phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 171052032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).