43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene

C59H46N4O2 — CID 177303845

About 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene

43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene (PubChem CID 177303845) has the molecular formula C59H46N4O2 and a molecular weight of 852.10 g/mol. Its IUPAC name is 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),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: 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene
• PubChem CID: 177303845
• Molecular Formula: C59H46N4O2
• Molecular Weight: 852.10 g/mol
• Exact Mass: 851.42
• IUPAC Name: 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),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])C(C)C)c(cn1)-c1ccccc1Oc1cccc(c1)-c1cccc(-c2ccccc2)c1N1CN(c2ccc(C([2H])([2H])[2H])c(c2)O3)c2ccccc21
• InChI: InChI=1S/C59H46N4O2/c1-38(2)31-42-33-58-60-36-51(42)50-20-8-12-26-56(50)64-44-18-13-17-41(32-44)47-22-14-21-46(40-15-5-4-6-16-40)59(47)62-37-61(53-24-10-11-25-54(53)62)43-28-27-39(3)57(34-43)65-45-29-30-49-48-19-7-9-23-52(48)63(58)55(49)35-45/h4-30,32-36,38H,31,37H2,1-3H3/i3D3,7D,9D,19D,23D,31D2
• InChIKey: KGPRUOCCRPLJSV-QOYBFESRSA-N
• XLogP: 15.83
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.10
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),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 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene (CID 177303845) is 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),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 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),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 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),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])C(C)C)c(cn1)-c1ccccc1Oc1cccc(c1)-c1cccc(-c2ccccc2)c1N1CN(c2ccc(C([2H])([2H])[2H])c(c2)O3)c2ccccc21.

What is the InChIKey of 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene?

The InChIKey is KGPRUOCCRPLJSV-QOYBFESRSA-N. The full InChI is InChI=1S/C59H46N4O2/c1-38(2)31-42-33-58-60-36-51(42)50-20-8-12-26-56(50)64-44-18-13-17-41(32-44)47-22-14-21-46(40-15-5-4-6-16-40)59(47)62-37-61(53-24-10-11-25-54(53)62)43-28-27-39(3)57(34-43)65-45-29-30-49-48-19-7-9-23-52(48)63(58)55(49)35-45/h4-30,32-36,38H,31,37H2,1-3H3/i3D3,7D,9D,19D,23D,31D2.

What are the key properties of 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),18(23),19,21,25,27,29,32(50),33,35,38(49),39,41(48),42,44,46,53-tetracosaene?

43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),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 852.10 g/mol, XLogP of 15.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 43,44,45,46-tetradeuterio-53-(1,1-dideuterio-2-methylpropyl)-22-phenyl-35-(trideuteriomethyl)-12,37-dioxa-1,3,24,31-tetrazaundecacyclo[36.9.2.22,5.113,17.124,31.132,36.06,11.018,23.025,30.041,48.042,47]tetrapentaconta-2,4,6,8,10,13,15,17(52),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 177303845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).