[3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C73H51N4OSi+ — CID 168782427

About [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 168782427) has the molecular formula C73H51N4OSi+ and a molecular weight of 1058.51 g/mol. Its IUPAC name is [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 168782427
• Molecular Formula: C73H51N4OSi+
• Molecular Weight: 1058.51 g/mol
• Exact Mass: 1057.57
• IUPAC Name: [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])ccn7)c6c5)c4)c4cccc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c2-3)c([2H])c1[2H]
• InChI: InChI=1S/C73H51N4OSi/c1-50-43-44-74-71(45-50)77-68-37-17-16-33-63(68)64-41-39-54(47-70(64)77)78-53-24-18-23-52(46-53)75-49-76-72-59(51-21-6-2-7-22-51)34-19-35-66(72)67-48-58(40-42-62(67)60-31-14-15-32-61(60)65-36-20-38-69(75)73(65)76)79(55-25-8-3-9-26-55,56-27-10-4-11-28-56)57-29-12-5-13-30-57/h2-49H,1H3/q+1/i1D3,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,21D,22D,25D,26D,27D,28D,29D,30D,31D,32D,40D,42D,48D
• InChIKey: RQYXMPAHRTVXBL-UIGRVRMBSA-N
• XLogP: 14.86
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.51
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 168782427) is [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

What is the SMILES notation for [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The canonical SMILES for [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2cn(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])ccn7)c6c5)c4)c4cccc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c2-3)c([2H])c1[2H].

What is the InChIKey of [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is RQYXMPAHRTVXBL-UIGRVRMBSA-N. The full InChI is InChI=1S/C73H51N4OSi/c1-50-43-44-74-71(45-50)77-68-37-17-16-33-63(68)64-41-39-54(47-70(64)77)78-53-24-18-23-52(46-53)75-49-76-72-59(51-21-6-2-7-22-51)34-19-35-66(72)67-48-58(40-42-62(67)60-31-14-15-32-61(60)65-36-20-38-69(75)73(65)76)79(55-25-8-3-9-26-55,56-27-10-4-11-28-56)57-29-12-5-13-30-57/h2-49H,1H3/q+1/i1D3,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,21D,22D,25D,26D,27D,28D,29D,30D,31D,32D,40D,42D,48D.

What are the key properties of [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

[3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1058.51 g/mol, XLogP of 14.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5,6,9,10,12-heptadeuterio-18-(2,3,4,5,6-pentadeuteriophenyl)-22-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-22-aza-20-azoniahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,23,25-tridecaen-11-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 168782427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).