19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene

C56H40N4O2 — CID 177303624

About 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene

19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene (PubChem CID 177303624) has the molecular formula C56H40N4O2 and a molecular weight of 807.00 g/mol. Its IUPAC name is 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene.

Molecular Properties

• Compound Name: 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene
• PubChem CID: 177303624
• Molecular Formula: C56H40N4O2
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.35
• IUPAC Name: 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)c1ccc3cc1n2-c1ccc(cn1)-c1ccc(c(C([2H])([2H])[2H])c1)Oc1ccc(cc1)-c1cccc(-c2ccccc2)c1N1CN(c2cccc(c2)O3)c2ccccc21
• InChI: InChI=1S/C56H40N4O2/c1-36-18-27-50-49(30-36)48-26-25-45-33-53(48)60(50)55-29-22-41(34-57-55)40-21-28-54(37(2)31-40)62-43-23-19-39(20-24-43)47-15-9-14-46(38-10-4-3-5-11-38)56(47)59-35-58(51-16-6-7-17-52(51)59)42-12-8-13-44(32-42)61-45/h3-34H,35H2,1-2H3/i1D3,2D3
• InChIKey: YIYLQNXGTMTKKF-WFGJKAKNSA-N
• XLogP: 14.94
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.00
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene?

The IUPAC name of 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene (CID 177303624) is 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene.

What is the SMILES notation for 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene?

The canonical SMILES for 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene is [2H]C([2H])([2H])c1ccc2c(c1)c1ccc3cc1n2-c1ccc(cn1)-c1ccc(c(C([2H])([2H])[2H])c1)Oc1ccc(cc1)-c1cccc(-c2ccccc2)c1N1CN(c2cccc(c2)O3)c2ccccc21.

What is the InChIKey of 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene?

The InChIKey is YIYLQNXGTMTKKF-WFGJKAKNSA-N. The full InChI is InChI=1S/C56H40N4O2/c1-36-18-27-50-49(30-36)48-26-25-45-33-53(48)60(50)55-29-22-41(34-57-55)40-21-28-54(37(2)31-40)62-43-23-19-39(20-24-43)47-15-9-14-46(38-10-4-3-5-11-38)56(47)59-35-58(51-16-6-7-17-52(51)59)42-12-8-13-44(32-42)61-45/h3-34H,35H2,1-2H3/i1D3,2D3.

What are the key properties of 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene?

19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene has a molecular weight of 807.00 g/mol, XLogP of 14.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-phenyl-8,41-bis(trideuteriomethyl)-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-2,4,6,8,11(50),12,14(49),15(20),16,18,22,24,26,29(47),30,32,35(46),36,38(45),39(44),40,42,51,53-tetracosaene is sourced from PubChem (CID 177303624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).