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

C76H49N7 — CID 164805396

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

8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 164805396) has the molecular formula C76H49N7 and a molecular weight of 1064.30 g/mol. Its IUPAC name is 8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 164805396
• Molecular Formula: C76H49N7
• Molecular Weight: 1064.30 g/mol
• Exact Mass: 1063.43
• IUPAC Name: 8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: [2H]c1ccnc2c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c7nccc(C([2H])([2H])[2H])c7c7nccn7c6c5)cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5-c5ccc(-c6ccccc6)cc5)c4)cc3n3ccnc3c12
• InChI: InChI=1S/C76H49N7/c1-48-34-37-79-74-66-33-29-53(47-71(66)83-41-39-81-76(83)72(48)74)59-17-6-8-19-61(59)56-42-55(60-18-7-5-16-58(60)52-28-32-65-70(46-52)82-40-38-80-75(82)67-22-13-36-78-73(65)67)43-57(44-56)62-20-9-10-21-63(62)64-31-30-54(69-23-11-12-35-77-69)45-68(64)51-26-24-50(25-27-51)49-14-3-2-4-15-49/h2-47H,1H3/i1D3,22D
• InChIKey: JYOBUPRONNVYPL-UBBYCIKFSA-N
• XLogP: 19.09
• TPSA: 73.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.30
LogP ≤ 5	19.09
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 8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 164805396) is 8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

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

The canonical SMILES for 8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is [2H]c1ccnc2c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c7nccc(C([2H])([2H])[2H])c7c7nccn7c6c5)cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5-c5ccc(-c6ccccc6)cc5)c4)cc3n3ccnc3c12.

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

The InChIKey is JYOBUPRONNVYPL-UBBYCIKFSA-N. The full InChI is InChI=1S/C76H49N7/c1-48-34-37-79-74-66-33-29-53(47-71(66)83-41-39-81-76(83)72(48)74)59-17-6-8-19-61(59)56-42-55(60-18-7-5-16-58(60)52-28-32-65-70(46-52)82-40-38-80-75(82)67-22-13-36-78-73(65)67)43-57(44-56)62-20-9-10-21-63(62)64-31-30-54(69-23-11-12-35-77-69)45-68(64)51-26-24-50(25-27-51)49-14-3-2-4-15-49/h2-47H,1H3/i1D3,22D.

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

8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 1064.30 g/mol, XLogP of 19.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 164805396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).