[3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C79H56N4OSi — CID 171426697

About [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171426697) has the molecular formula C79H56N4OSi and a molecular weight of 1142.66 g/mol. Its IUPAC name is [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171426697
• Molecular Formula: C79H56N4OSi
• Molecular Weight: 1142.66 g/mol
• Exact Mass: 1141.65
• IUPAC Name: [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccc(-c8c([2H])c([2H])c([2H])c([Si](c9c([2H])c([2H])c([2H])c([2H])c9[2H])(c9c([2H])c([2H])c([2H])c([2H])c9[2H])c9c([2H])c([2H])c([2H])c([2H])c9[2H])c8[2H])cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C79H56N4OSi/c1-56-49-78(80-54-73(56)59-29-12-4-13-30-59)83-74-44-21-20-41-71(74)72-47-46-64(53-76(72)83)84-63-33-23-32-62(52-63)81-55-82(79-69(57-25-8-2-9-26-57)42-24-43-70(79)58-27-10-3-11-28-58)75-48-45-61(51-77(75)81)60-31-22-40-68(50-60)85(65-34-14-5-15-35-65,66-36-16-6-17-37-66)67-38-18-7-19-39-67/h2-54H,1H3/i1D3,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,22D,25D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D,40D,50D
• InChIKey: SWXBMICDWAXEGT-HMZFIXJZSA-N
• XLogP: 16.35
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.66
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171426697) is [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

What is the SMILES notation for [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The canonical SMILES for [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccc(-c8c([2H])c([2H])c([2H])c([Si](c9c([2H])c([2H])c([2H])c([2H])c9[2H])(c9c([2H])c([2H])c([2H])c([2H])c9[2H])c9c([2H])c([2H])c([2H])c([2H])c9[2H])c8[2H])cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

What is the InChIKey of [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is SWXBMICDWAXEGT-HMZFIXJZSA-N. The full InChI is InChI=1S/C79H56N4OSi/c1-56-49-78(80-54-73(56)59-29-12-4-13-30-59)83-74-44-21-20-41-71(74)72-47-46-64(53-76(72)83)84-63-33-23-32-62(52-63)81-55-82(79-69(57-25-8-2-9-26-57)42-24-43-70(79)58-27-10-3-11-28-58)75-48-45-61(51-77(75)81)60-31-22-40-68(50-60)85(65-34-14-5-15-35-65,66-36-16-6-17-37-66)67-38-18-7-19-39-67/h2-54H,1H3/i1D3,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,22D,25D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D,40D,50D.

What are the key properties of [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

[3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1142.66 g/mol, XLogP of 16.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171426697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).