53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene

C62H52N4O2 — CID 177303843

About 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene

53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene (PubChem CID 177303843) has the molecular formula C62H52N4O2 and a molecular weight of 891.16 g/mol. Its IUPAC name is 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene.

Molecular Properties

• Compound Name: 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene
• PubChem CID: 177303843
• Molecular Formula: C62H52N4O2
• Molecular Weight: 891.16 g/mol
• Exact Mass: 890.45
• IUPAC Name: 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3cc1n2-c1cc(C(C)(C)C)c(cn1)-c1cccc(c1)Oc1ccc(cc1)-c1cc(C([2H])([2H])C(C)C)cc(-c2ccccc2)c1N1CN(c2cccc(c2)O3)c2ccccc21
• InChI: InChI=1S/C62H52N4O2/c1-40(2)31-41-32-52(42-15-7-6-8-16-42)61-53(33-41)43-25-27-46(28-26-43)67-47-19-13-17-44(34-47)54-38-63-60(37-55(54)62(3,4)5)66-56-22-10-9-21-50(56)51-30-29-49(36-59(51)66)68-48-20-14-18-45(35-48)64-39-65(61)58-24-12-11-23-57(58)64/h6-30,32-38,40H,31,39H2,1-5H3/i9D,10D,21D,22D,31D2
• InChIKey: GQVUSNDFZIPFAI-SBBYGPBJSA-N
• XLogP: 16.82
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.16
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene?

The IUPAC name of 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene (CID 177303843) is 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene.

What is the SMILES notation for 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene?

The canonical SMILES for 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3cc1n2-c1cc(C(C)(C)C)c(cn1)-c1cccc(c1)Oc1ccc(cc1)-c1cc(C([2H])([2H])C(C)C)cc(-c2ccccc2)c1N1CN(c2cccc(c2)O3)c2ccccc21.

What is the InChIKey of 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene?

The InChIKey is GQVUSNDFZIPFAI-SBBYGPBJSA-N. The full InChI is InChI=1S/C62H52N4O2/c1-40(2)31-41-32-52(42-15-7-6-8-16-42)61-53(33-41)43-25-27-46(28-26-43)67-47-19-13-17-44(34-47)54-38-63-60(37-55(54)62(3,4)5)66-56-22-10-9-21-50(56)51-30-29-49(36-59(51)66)68-48-20-14-18-45(35-48)64-39-65(61)58-24-12-11-23-57(58)64/h6-30,32-38,40H,31,39H2,1-5H3/i9D,10D,21D,22D,31D2.

What are the key properties of 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene?

53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene has a molecular weight of 891.16 g/mol, XLogP of 16.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 53-tert-butyl-41,42,43,44-tetradeuterio-18-(1,1-dideuterio-2-methylpropyl)-20-phenyl-11,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.212,15.16,10.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9,12(51),13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40,42,44,53-tetracosaene is sourced from PubChem (CID 177303843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).