25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene

C66H51N4O+ — CID 168782462

About 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene

25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene (PubChem CID 168782462) has the molecular formula C66H51N4O+ and a molecular weight of 935.28 g/mol. Its IUPAC name is 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene.

Molecular Properties

• Compound Name: 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene
• PubChem CID: 168782462
• Molecular Formula: C66H51N4O+
• Molecular Weight: 935.28 g/mol
• Exact Mass: 934.52
• IUPAC Name: 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])cc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H]
• InChI: InChI=1S/C66H51N4O/c1-42-18-15-19-43(2)63(42)45-36-58-54-27-12-10-25-52(54)51-24-9-11-26-53(51)57-30-17-29-50(44-20-7-6-8-21-44)64(57)69-41-68(61(37-45)65(58)69)47-22-16-23-48(39-47)71-49-32-33-56-55-28-13-14-31-59(55)70(60(56)40-49)62-38-46(34-35-67-62)66(3,4)5/h6-41H,1-5H3/q+1/i1D3,2D3,6D,7D,8D,9D,10D,11D,12D,20D,21D,24D,25D,26D,27D
• InChIKey: FKOVWBKVSDUASG-UEKSBBHQSA-N
• XLogP: 16.75
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.28
LogP ≤ 5	16.75
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 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene?

The IUPAC name of 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene (CID 168782462) is 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene.

What is the SMILES notation for 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene?

The canonical SMILES for 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])cc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H].

What is the InChIKey of 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene?

The InChIKey is FKOVWBKVSDUASG-UEKSBBHQSA-N. The full InChI is InChI=1S/C66H51N4O/c1-42-18-15-19-43(2)63(42)45-36-58-54-27-12-10-25-52(54)51-24-9-11-26-53(51)57-30-17-29-50(44-20-7-6-8-21-44)64(57)69-41-68(61(37-45)65(58)69)47-22-16-23-48(39-47)71-49-32-33-56-55-28-13-14-31-59(55)70(60(56)40-49)62-38-46(34-35-67-62)66(3,4)5/h6-41H,1-5H3/q+1/i1D3,2D3,6D,7D,8D,9D,10D,11D,12D,20D,21D,24D,25D,26D,27D.

What are the key properties of 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene?

25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene has a molecular weight of 935.28 g/mol, XLogP of 16.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[2,6-bis(trideuteriomethyl)phenyl]-22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3,4,5,6,9,10,11,12-octadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,23,25-tridecaene is sourced from PubChem (CID 168782462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).