22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene

C67H62N4O2 — CID 177303676

About 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene

22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene (PubChem CID 177303676) has the molecular formula C67H62N4O2 and a molecular weight of 966.33 g/mol. Its IUPAC name is 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene.

Molecular Properties

• Compound Name: 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene
• PubChem CID: 177303676
• Molecular Formula: C67H62N4O2
• Molecular Weight: 966.33 g/mol
• Exact Mass: 965.56
• IUPAC Name: 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3cc1n2-c1cc(C([2H])([2H])[2H])c(cn1)-c1cccc(c1)Oc1ccccc1-c1cc(C([2H])([2H])C(C)C)cc(-c2cc(C(C)(C)C)cc(C([2H])([2H])C(C)C)c2)c1N1CN(c2cccc(c2)O3)c2ccccc21
• InChI: InChI=1S/C67H62N4O2/c1-42(2)29-45-32-48(36-49(33-45)67(6,7)8)57-34-46(30-43(3)4)35-58-56-22-10-14-26-64(56)73-51-19-15-17-47(37-51)59-40-68-65(31-44(59)5)71-60-23-11-9-21-54(60)55-28-27-53(39-63(55)71)72-52-20-16-18-50(38-52)69-41-70(66(57)58)62-25-13-12-24-61(62)69/h9-28,31-40,42-43H,29-30,41H2,1-8H3/i5D3,9D,11D,21D,23D,29D2,30D2
• InChIKey: SPACQXBTJNBMAL-UQZXFRHKSA-N
• XLogP: 18.33
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.33
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene?

The IUPAC name of 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene (CID 177303676) is 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene.

What is the SMILES notation for 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene?

The canonical SMILES for 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3cc1n2-c1cc(C([2H])([2H])[2H])c(cn1)-c1cccc(c1)Oc1ccccc1-c1cc(C([2H])([2H])C(C)C)cc(-c2cc(C(C)(C)C)cc(C([2H])([2H])C(C)C)c2)c1N1CN(c2cccc(c2)O3)c2ccccc21.

What is the InChIKey of 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene?

The InChIKey is SPACQXBTJNBMAL-UQZXFRHKSA-N. The full InChI is InChI=1S/C67H62N4O2/c1-42(2)29-45-32-48(36-49(33-45)67(6,7)8)57-34-46(30-43(3)4)35-58-56-22-10-14-26-64(56)73-51-19-15-17-47(37-51)59-40-68-65(31-44(59)5)71-60-23-11-9-21-54(60)55-28-27-53(39-63(55)71)72-52-20-16-18-50(38-52)69-41-70(66(57)58)62-25-13-12-24-61(62)69/h9-28,31-40,42-43H,29-30,41H2,1-8H3/i5D3,9D,11D,21D,23D,29D2,30D2.

What are the key properties of 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene?

22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene has a molecular weight of 966.33 g/mol, XLogP of 18.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-tert-butyl-5-(1,1-dideuterio-2-methylpropyl)phenyl]-43,44,45,46-tetradeuterio-20-(1,1-dideuterio-2-methylpropyl)-53-(trideuteriomethyl)-11,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.16,10.124,31.132,36.012,17.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6(52),7,9,12,14,16,18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene is sourced from PubChem (CID 177303676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).