6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene

C48H27N3 — CID 171402928

About 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene

6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene (PubChem CID 171402928) has the molecular formula C48H27N3 and a molecular weight of 650.80 g/mol. Its IUPAC name is 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene.

Molecular Properties

• Compound Name: 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene
• PubChem CID: 171402928
• Molecular Formula: C48H27N3
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.25
• IUPAC Name: 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c1c3c4c(ncc3n3c5cnc6c(c5c2c13)C1c2ccccc2C6c2ccccc21)C1c2ccccc2C4c2ccccc21
• InChI: InChI=1S/C48H27N3/c1-2-12-25-24(11-1)21-34-41-35(22-49-46-39-30-17-7-3-13-26(30)37(44(41)46)27-14-4-8-18-31(27)39)51-36-23-50-47-40-32-19-9-5-15-28(32)38(29-16-6-10-20-33(29)40)45(47)43(36)42(25)48(34)51/h1-23,37-40H/i1D,2D,11D,12D,21D
• InChIKey: XIZBXQZWUFKYNT-HVSUYRAJSA-N
• XLogP: 10.75
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene?

The IUPAC name of 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene (CID 171402928) is 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene.

What is the SMILES notation for 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene?

The canonical SMILES for 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c1c3c4c(ncc3n3c5cnc6c(c5c2c13)C1c2ccccc2C6c2ccccc21)C1c2ccccc2C4c2ccccc21.

What is the InChIKey of 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene?

The InChIKey is XIZBXQZWUFKYNT-HVSUYRAJSA-N. The full InChI is InChI=1S/C48H27N3/c1-2-12-25-24(11-1)21-34-41-35(22-49-46-39-30-17-7-3-13-26(30)37(44(41)46)27-14-4-8-18-31(27)39)51-36-23-50-47-40-32-19-9-5-15-28(32)38(29-16-6-10-20-33(29)40)45(47)43(36)42(25)48(34)51/h1-23,37-40H/i1D,2D,11D,12D,21D.

What are the key properties of 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene?

6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene has a molecular weight of 650.80 g/mol, XLogP of 10.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8,9,11-pentadeuterio-24,27,30-triazatetradecacyclo[30.6.6.615,22.14,27.02,31.03,28.05,10.013,26.014,23.016,21.033,38.039,44.012,45.046,51]henpentaconta-2,4(45),5,7,9,11,13,16,18,20,23,25,28,30,33,35,37,39,41,43,46,48,50-tricosaene is sourced from PubChem (CID 171402928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).