53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene

C52H40N4O2 — CID 177303932

About 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene

53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene (PubChem CID 177303932) has the molecular formula C52H40N4O2 and a molecular weight of 756.94 g/mol. Its IUPAC name is 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene.

Molecular Properties

• Compound Name: 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene
• PubChem CID: 177303932
• Molecular Formula: C52H40N4O2
• Molecular Weight: 756.94 g/mol
• Exact Mass: 756.34
• IUPAC Name: 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3cc1n2-c1cc(C(C)(C)C)c(cn1)-c1ccc(cc1)Oc1ccc(cc1)-c1ccccc1N1CN(c2cccc(c2)O3)c2ccccc21
• InChI: InChI=1S/C52H40N4O2/c1-52(2,3)45-31-51-53-32-44(45)35-21-25-38(26-22-35)57-37-23-19-34(20-24-37)41-13-4-6-15-46(41)55-33-54(48-17-8-9-18-49(48)55)36-11-10-12-39(29-36)58-40-27-28-43-42-14-5-7-16-47(42)56(51)50(43)30-40/h4-32H,33H2,1-3H3/i5D,7D,14D,16D
• InChIKey: UDPDTOJVCPEERN-ISZYHKMYSA-N
• XLogP: 13.96
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.94
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene?

The IUPAC name of 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene (CID 177303932) is 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene.

What is the SMILES notation for 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene?

The canonical SMILES for 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3cc1n2-c1cc(C(C)(C)C)c(cn1)-c1ccc(cc1)Oc1ccc(cc1)-c1ccccc1N1CN(c2cccc(c2)O3)c2ccccc21.

What is the InChIKey of 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene?

The InChIKey is UDPDTOJVCPEERN-ISZYHKMYSA-N. The full InChI is InChI=1S/C52H40N4O2/c1-52(2,3)45-31-51-53-32-44(45)35-21-25-38(26-22-35)57-37-23-19-34(20-24-37)41-13-4-6-15-46(41)55-33-54(48-17-8-9-18-49(48)55)36-11-10-12-39(29-36)58-40-27-28-43-42-14-5-7-16-47(42)56(51)50(43)30-40/h4-32H,33H2,1-3H3/i5D,7D,14D,16D.

What are the key properties of 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene?

53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene has a molecular weight of 756.94 g/mol, XLogP of 13.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 53-tert-butyl-40,41,42,43-tetradeuterio-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),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene is sourced from PubChem (CID 177303932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).