16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene

C66H47F5N5+ — CID 164805348

About 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene

16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene (PubChem CID 164805348) has the molecular formula C66H47F5N5+ and a molecular weight of 1019.21 g/mol. Its IUPAC name is 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene
• PubChem CID: 164805348
• Molecular Formula: C66H47F5N5+
• Molecular Weight: 1019.21 g/mol
• Exact Mass: 1018.46
• IUPAC Name: 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccc(F)cc2F)ncc1C([2H])([2H])C([2H])([2H])c1cc(-c2cc(F)ccc2-c2cnc3c(c2-c2ccc(-c4ccccc4)cc2)[N+]2=NC=CC2c2ccccc2-3)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3ccc(F)cc3F)cc2C([2H])([2H])[2H])c1
• InChI: InChI=1S/C66H47F5N5/c1-39-28-61(55-24-21-50(68)34-59(55)70)72-36-46(39)14-12-41-30-42(13-15-47-37-73-62(29-40(47)2)56-25-22-51(69)35-60(56)71)32-48(31-41)57-33-49(67)20-23-52(57)58-38-74-65-54-11-7-6-10-53(54)63-26-27-75-76(63)66(65)64(58)45-18-16-44(17-19-45)43-8-4-3-5-9-43/h3-11,16-38,63H,12-15H2,1-2H3/q+1/i1D3,2D3,12D2,13D2,14D2,15D2
• InChIKey: IUHBOWFWXSCIQJ-OGCYBUAXSA-N
• XLogP: 17.10
• TPSA: 54.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.21
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene?

The IUPAC name of 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene (CID 164805348) is 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene.

What is the SMILES notation for 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene?

The canonical SMILES for 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene is [2H]C([2H])([2H])c1cc(-c2ccc(F)cc2F)ncc1C([2H])([2H])C([2H])([2H])c1cc(-c2cc(F)ccc2-c2cnc3c(c2-c2ccc(-c4ccccc4)cc2)[N+]2=NC=CC2c2ccccc2-3)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3ccc(F)cc3F)cc2C([2H])([2H])[2H])c1.

What is the InChIKey of 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene?

The InChIKey is IUHBOWFWXSCIQJ-OGCYBUAXSA-N. The full InChI is InChI=1S/C66H47F5N5/c1-39-28-61(55-24-21-50(68)34-59(55)70)72-36-46(39)14-12-41-30-42(13-15-47-37-73-62(29-40(47)2)56-25-22-51(69)35-60(56)71)32-48(31-41)57-33-49(67)20-23-52(57)58-38-74-65-54-11-7-6-10-53(54)63-26-27-75-76(63)66(65)64(58)45-18-16-44(17-19-45)43-8-4-3-5-9-43/h3-11,16-38,63H,12-15H2,1-2H3/q+1/i1D3,2D3,12D2,13D2,14D2,15D2.

What are the key properties of 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene?

16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene has a molecular weight of 1019.21 g/mol, XLogP of 17.10, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-(2,4-difluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-17-(4-phenylphenyl)-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,4,7,9,11,13,15-octaene is sourced from PubChem (CID 164805348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).