3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

C72H57N7 — CID 164805384

About 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (PubChem CID 164805384) has the molecular formula C72H57N7 and a molecular weight of 1032.37 g/mol. Its IUPAC name is 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

Molecular Properties

• Compound Name: 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
• PubChem CID: 164805384
• Molecular Formula: C72H57N7
• Molecular Weight: 1032.37 g/mol
• Exact Mass: 1031.54
• IUPAC Name: 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
• SMILES: [2H]c1ccnc2c3ccc(C([2H])([2H])C([2H])([2H])c4cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5-c5ccc(-c6ccccc6)cc5)cc(C([2H])([2H])C([2H])([2H])c5ccc6c7nccc(C([2H])([2H])[2H])c7c7nc(C)c(C)n7c6c5)c4)cc3n3c(C)c(C)nc3c12
• InChI: InChI=1S/C72H57N7/c1-44-34-37-75-70-62-32-25-50(42-67(62)79-48(5)46(3)77-72(79)68(44)70)21-23-52-38-51(22-20-49-24-31-61-66(41-49)78-47(4)45(2)76-71(78)63-18-13-36-74-69(61)63)39-57(40-52)58-16-9-10-17-59(58)60-33-30-56(65-19-11-12-35-73-65)43-64(60)55-28-26-54(27-29-55)53-14-7-6-8-15-53/h6-19,24-43H,20-23H2,1-5H3/i1D3,18D,20D2,21D2,22D2,23D2
• InChIKey: ABADINQISCUMIR-ORBMXUBLSA-N
• XLogP: 17.23
• TPSA: 73.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.37
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The IUPAC name of 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (CID 164805384) is 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

What is the SMILES notation for 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The canonical SMILES for 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is [2H]c1ccnc2c3ccc(C([2H])([2H])C([2H])([2H])c4cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5-c5ccc(-c6ccccc6)cc5)cc(C([2H])([2H])C([2H])([2H])c5ccc6c7nccc(C([2H])([2H])[2H])c7c7nc(C)c(C)n7c6c5)c4)cc3n3c(C)c(C)nc3c12.

What is the InChIKey of 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The InChIKey is ABADINQISCUMIR-ORBMXUBLSA-N. The full InChI is InChI=1S/C72H57N7/c1-44-34-37-75-70-62-32-25-50(42-67(62)79-48(5)46(3)77-72(79)68(44)70)21-23-52-38-51(22-20-49-24-31-61-66(41-49)78-47(4)45(2)76-71(78)63-18-13-36-74-69(61)63)39-57(40-52)58-16-9-10-17-59(58)60-33-30-56(65-19-11-12-35-73-65)43-64(60)55-28-26-54(27-29-55)53-14-7-6-8-15-53/h6-19,24-43H,20-23H2,1-5H3/i1D3,18D,20D2,21D2,22D2,23D2.

What are the key properties of 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene has a molecular weight of 1032.37 g/mol, XLogP of 17.23, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 164805384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).