2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol

C52H50N4O2 — CID 166570722

About 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol

2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol (PubChem CID 166570722) has the molecular formula C52H50N4O2 and a molecular weight of 769.03 g/mol. Its IUPAC name is 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol.

Molecular Properties

• Compound Name: 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol
• PubChem CID: 166570722
• Molecular Formula: C52H50N4O2
• Molecular Weight: 769.03 g/mol
• Exact Mass: 768.43
• IUPAC Name: 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol
• SMILES: [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2cc(C(C)(C)C)ccc2O)nc2c1c1cccc3c4c(C(C)(C)C)cc(-c5ncc6oc7cc(C(C)(C)C)ccc7n56)cc4n2c31
• InChI: InChI=1S/C52H50N4O2/c1-28-14-12-15-29(2)44(28)36-26-38(35-24-31(50(3,4)5)19-21-41(35)57)54-49-45(36)33-16-13-17-34-46-37(52(9,10)11)22-30(23-40(46)56(49)47(33)34)48-53-27-43-55(48)39-20-18-32(51(6,7)8)25-42(39)58-43/h12-27,57H,1-11H3/i1D3,2D3
• InChIKey: SCTZLPVTKHFIJD-WFGJKAKNSA-N
• XLogP: 13.84
• TPSA: 67.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.03
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol?

The IUPAC name of 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol (CID 166570722) is 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol.

What is the SMILES notation for 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol?

The canonical SMILES for 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2cc(C(C)(C)C)ccc2O)nc2c1c1cccc3c4c(C(C)(C)C)cc(-c5ncc6oc7cc(C(C)(C)C)ccc7n56)cc4n2c31.

What is the InChIKey of 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol?

The InChIKey is SCTZLPVTKHFIJD-WFGJKAKNSA-N. The full InChI is InChI=1S/C52H50N4O2/c1-28-14-12-15-29(2)44(28)36-26-38(35-24-31(50(3,4)5)19-21-41(35)57)54-49-45(36)33-16-13-17-34-46-37(52(9,10)11)22-30(23-40(46)56(49)47(33)34)48-53-27-43-55(48)39-20-18-32(51(6,7)8)25-42(39)58-43/h12-27,57H,1-11H3/i1D3,2D3.

What are the key properties of 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol?

2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol has a molecular weight of 769.03 g/mol, XLogP of 13.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2,6-bis(trideuteriomethyl)phenyl]-14-tert-butyl-16-(6-tert-butylimidazo[5,1-b][1,3]benzoxazol-1-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaen-4-yl]-4-tert-butylphenol is sourced from PubChem (CID 166570722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).