18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene

C63H54N4O2 — CID 177303692

About 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene

18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene (PubChem CID 177303692) has the molecular formula C63H54N4O2 and a molecular weight of 905.19 g/mol. Its IUPAC name is 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene.

Molecular Properties

• Compound Name: 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene
• PubChem CID: 177303692
• Molecular Formula: C63H54N4O2
• Molecular Weight: 905.19 g/mol
• Exact Mass: 904.46
• IUPAC Name: 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene
• SMILES: [2H]c1c(C(C)(C)C)c([2H])c2c3ccc4cc3n(c2c1[2H])-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccc(cc1)Oc1cccc(c1)-c1cc(C(C)(C)C)cc(-c2ccccc2)c1N1CN(c2cccc(c2)O4)c2ccccc21
• InChI: InChI=1S/C63H54N4O2/c1-40-31-60-64-38-55(40)42-23-26-47(27-24-42)68-48-19-13-17-43(32-48)53-35-45(63(5,6)7)34-52(41-15-9-8-10-16-41)61(53)66-39-65(57-21-11-12-22-58(57)66)46-18-14-20-49(36-46)69-50-28-29-51-54-33-44(62(2,3)4)25-30-56(54)67(60)59(51)37-50/h8-38H,39H2,1-7H3/i1D3,25D,30D,33D
• InChIKey: IRCKTMKAZXKXLE-XTYOIXIRSA-N
• XLogP: 17.23
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.19
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene?

The IUPAC name of 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene (CID 177303692) is 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene.

What is the SMILES notation for 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene?

The canonical SMILES for 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene is [2H]c1c(C(C)(C)C)c([2H])c2c3ccc4cc3n(c2c1[2H])-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccc(cc1)Oc1cccc(c1)-c1cc(C(C)(C)C)cc(-c2ccccc2)c1N1CN(c2cccc(c2)O4)c2ccccc21.

What is the InChIKey of 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene?

The InChIKey is IRCKTMKAZXKXLE-XTYOIXIRSA-N. The full InChI is InChI=1S/C63H54N4O2/c1-40-31-60-64-38-55(40)42-23-26-47(27-24-42)68-48-19-13-17-43(32-48)53-35-45(63(5,6)7)34-52(41-15-9-8-10-16-41)61(53)66-39-65(57-21-11-12-22-58(57)66)46-18-14-20-49(36-46)69-50-28-29-51-54-33-44(62(2,3)4)25-30-56(54)67(60)59(51)37-50/h8-38H,39H2,1-7H3/i1D3,25D,30D,33D.

What are the key properties of 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene?

18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene has a molecular weight of 905.19 g/mol, XLogP of 17.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18,42-ditert-butyl-41,43,44-trideuterio-20-phenyl-53-(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene is sourced from PubChem (CID 177303692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).