53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene

C60H48N4O2 — CID 177303633

About 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene

53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene (PubChem CID 177303633) has the molecular formula C60H48N4O2 and a molecular weight of 865.12 g/mol. Its IUPAC name is 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene.

Molecular Properties

• Compound Name: 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene
• PubChem CID: 177303633
• Molecular Formula: C60H48N4O2
• Molecular Weight: 865.12 g/mol
• Exact Mass: 864.43
• IUPAC Name: 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene
• SMILES: [2H]C([2H])([2H])c1ccc2cc1Oc1ccc3c4ccccc4n(c3c1)-c1cc(C([2H])([2H])C(C)C)c(cn1)-c1ccc(cc1)Oc1ccccc1-c1cccc(-c3ccccc3C([2H])([2H])[2H])c1N1CN2c2ccccc21
• InChI: InChI=1S/C60H48N4O2/c1-38(2)32-42-33-59-61-36-52(42)41-25-28-44(29-26-41)65-57-23-12-8-17-49(57)51-19-13-18-50(46-15-6-5-14-39(46)3)60(51)63-37-62(54-21-10-11-22-55(54)63)43-27-24-40(4)58(34-43)66-45-30-31-48-47-16-7-9-20-53(47)64(59)56(48)35-45/h5-31,33-36,38H,32,37H2,1-4H3/i3D3,4D3,32D2
• InChIKey: HZONNSGEIDOWER-BODHMERGSA-N
• XLogP: 16.14
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.12
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene?

The IUPAC name of 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene (CID 177303633) is 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene.

What is the SMILES notation for 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene?

The canonical SMILES for 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene is [2H]C([2H])([2H])c1ccc2cc1Oc1ccc3c4ccccc4n(c3c1)-c1cc(C([2H])([2H])C(C)C)c(cn1)-c1ccc(cc1)Oc1ccccc1-c1cccc(-c3ccccc3C([2H])([2H])[2H])c1N1CN2c2ccccc21.

What is the InChIKey of 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene?

The InChIKey is HZONNSGEIDOWER-BODHMERGSA-N. The full InChI is InChI=1S/C60H48N4O2/c1-38(2)32-42-33-59-61-36-52(42)41-25-28-44(29-26-41)65-57-23-12-8-17-49(57)51-19-13-18-50(46-15-6-5-14-39(46)3)60(51)63-37-62(54-21-10-11-22-55(54)63)43-27-24-40(4)58(34-43)66-45-30-31-48-47-16-7-9-20-53(47)64(59)56(48)35-45/h5-31,33-36,38H,32,37H2,1-4H3/i3D3,4D3,32D2.

What are the key properties of 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene?

53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene has a molecular weight of 865.12 g/mol, XLogP of 16.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 53-(1,1-dideuterio-2-methylpropyl)-34-(trideuteriomethyl)-21-[2-(trideuteriomethyl)phenyl]-10,36-dioxa-1,3,23,30-tetrazaundecacyclo[35.9.2.22,5.26,9.123,30.131,35.011,16.017,22.024,29.040,47.041,46]tetrapentaconta-2,4,6(52),7,9(51),11,13,15,17(22),18,20,24,26,28,31(49),32,34,37(48),38,40(47),41,43,45,53-tetracosaene is sourced from PubChem (CID 177303633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).