44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene

C70H66N4O2 — CID 177303879

About 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene

44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene (PubChem CID 177303879) has the molecular formula C70H66N4O2 and a molecular weight of 1003.37 g/mol. Its IUPAC name is 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene.

Molecular Properties

• Compound Name: 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene
• PubChem CID: 177303879
• Molecular Formula: C70H66N4O2
• Molecular Weight: 1003.37 g/mol
• Exact Mass: 1002.57
• IUPAC Name: 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3cc1n2-c1cc(C([2H])([2H])C(C)C)c(cn1)-c1ccccc1Oc1ccccc1-c1cccc(-c2ccc4c(c2)C(C)(C)CCC4(C)C)c1N1CN(c2ccc(C([2H])([2H])C(C)C)c(c2)O3)c2ccccc21
• InChI: InChI=1S/C70H66N4O2/c1-44(2)36-47-28-30-49-40-66(47)75-50-31-32-53-52-18-9-12-23-60(52)74(63(53)41-50)67-39-48(37-45(3)4)57(42-71-67)55-20-11-16-27-65(55)76-64-26-15-10-19-54(64)56-22-17-21-51(68(56)73-43-72(49)61-24-13-14-25-62(61)73)46-29-33-58-59(38-46)70(7,8)35-34-69(58,5)6/h9-33,38-42,44-45H,34-37,43H2,1-8H3/i9D,12D,18D,23D,36D2,37D2
• InChIKey: YVPUQRYMAGMJQX-XXBUZTTFSA-N
• XLogP: 19.07
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.37
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene?

The IUPAC name of 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene (CID 177303879) is 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene.

What is the SMILES notation for 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene?

The canonical SMILES for 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc3cc1n2-c1cc(C([2H])([2H])C(C)C)c(cn1)-c1ccccc1Oc1ccccc1-c1cccc(-c2ccc4c(c2)C(C)(C)CCC4(C)C)c1N1CN(c2ccc(C([2H])([2H])C(C)C)c(c2)O3)c2ccccc21.

What is the InChIKey of 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene?

The InChIKey is YVPUQRYMAGMJQX-XXBUZTTFSA-N. The full InChI is InChI=1S/C70H66N4O2/c1-44(2)36-47-28-30-49-40-66(47)75-50-31-32-53-52-18-9-12-23-60(52)74(63(53)41-50)67-39-48(37-45(3)4)57(42-71-67)55-20-11-16-27-65(55)76-64-26-15-10-19-54(64)56-22-17-21-51(68(56)73-43-72(49)61-24-13-14-25-62(61)73)46-29-33-58-59(38-46)70(7,8)35-34-69(58,5)6/h9-33,38-42,44-45H,34-37,43H2,1-8H3/i9D,12D,18D,23D,36D2,37D2.

What are the key properties of 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene?

44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene has a molecular weight of 1003.37 g/mol, XLogP of 19.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 44,45,46,47-tetradeuterio-36,53-bis(1,1-dideuterio-2-methylpropyl)-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,38-dioxa-1,3,25,32-tetrazaundecacyclo[37.9.2.22,5.125,32.133,37.06,11.013,18.019,24.026,31.042,49.043,48]tetrapentaconta-2,4,6,8,10,13,15,17,19(24),20,22,26,28,30,33(51),34,36,39(50),40,42(49),43,45,47,53-tetracosaene is sourced from PubChem (CID 177303879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).