20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene

C56H40N4O2 — CID 177303895

About 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene

20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene (PubChem CID 177303895) has the molecular formula C56H40N4O2 and a molecular weight of 807.00 g/mol. Its IUPAC name is 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene.

Molecular Properties

• Compound Name: 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene
• PubChem CID: 177303895
• Molecular Formula: C56H40N4O2
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.35
• IUPAC Name: 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)c1ccc3cc1n2-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccc(cc1)Oc1cccc(c1)-c1cccc(-c2ccccc2)c1N1CN(c2cccc(c2)O3)c2ccccc21
• InChI: InChI=1S/C56H40N4O2/c1-36-21-28-51-49(29-36)48-27-26-45-33-54(48)60(51)55-30-37(2)50(34-57-55)39-22-24-42(25-23-39)61-43-15-8-13-40(31-43)47-18-10-17-46(38-11-4-3-5-12-38)56(47)59-35-58(52-19-6-7-20-53(52)59)41-14-9-16-44(32-41)62-45/h3-34H,35H2,1-2H3/i1D3,2D3
• InChIKey: FSTRMLNRHYZTBH-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 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene?

The IUPAC name of 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene (CID 177303895) is 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene.

What is the SMILES notation for 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene?

The canonical SMILES for 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene is [2H]C([2H])([2H])c1ccc2c(c1)c1ccc3cc1n2-c1cc(C([2H])([2H])[2H])c(cn1)-c1ccc(cc1)Oc1cccc(c1)-c1cccc(-c2ccccc2)c1N1CN(c2cccc(c2)O3)c2ccccc21.

What is the InChIKey of 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene?

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

What are the key properties of 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene?

20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-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 20-phenyl-42,53-bis(trideuteriomethyl)-10,35-dioxa-1,3,22,29-tetrazaundecacyclo[34.9.2.22,5.26,9.111,15.122,29.130,34.016,21.023,28.039,46.040,45]tetrapentaconta-2,4,6(52),7,9(51),11,13,15(50),16(21),17,19,23,25,27,30(48),31,33,36(47),37,39(46),40(45),41,43,53-tetracosaene is sourced from PubChem (CID 177303895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).