17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene

C63H54N4O2 — CID 177303793

About 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene

17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene (PubChem CID 177303793) has the molecular formula C63H54N4O2 and a molecular weight of 905.19 g/mol. Its IUPAC name is 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene.

Molecular Properties

• Compound Name: 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene
• PubChem CID: 177303793
• Molecular Formula: C63H54N4O2
• Molecular Weight: 905.19 g/mol
• Exact Mass: 904.46
• IUPAC Name: 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene
• SMILES: [2H]c1c(C(C)(C)C)c([2H])c2c3ccc4cc3n(c2c1[2H])-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccc(cc1)Oc1ccc(cc1)-c1cc(C(C)(C)C)cc(-c2ccccc2)c1N1CN(c2cccc(c2)O4)c2ccccc21
• InChI: InChI=1S/C63H54N4O2/c1-40-32-60-64-38-55(40)43-22-27-48(28-23-43)68-47-25-20-42(21-26-47)53-35-45(63(5,6)7)34-52(41-14-9-8-10-15-41)61(53)66-39-65(57-18-11-12-19-58(57)66)46-16-13-17-49(36-46)69-50-29-30-51-54-33-44(62(2,3)4)24-31-56(54)67(60)59(51)37-50/h8-38H,39H2,1-7H3/i1D3,24D,31D,33D
• InChIKey: WHIWXAKKGQKSBO-ZZVIXODSSA-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 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene?

The IUPAC name of 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene (CID 177303793) is 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene.

What is the SMILES notation for 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene?

The canonical SMILES for 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene is [2H]c1c(C(C)(C)C)c([2H])c2c3ccc4cc3n(c2c1[2H])-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccc(cc1)Oc1ccc(cc1)-c1cc(C(C)(C)C)cc(-c2ccccc2)c1N1CN(c2cccc(c2)O4)c2ccccc21.

What is the InChIKey of 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene?

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

What are the key properties of 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene?

17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-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 17,41-ditert-butyl-40,42,43-trideuterio-19-phenyl-53-(trideuteriomethyl)-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,53-tetracosaene is sourced from PubChem (CID 177303793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).