[2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C87H78N4OSi — CID 171427809

About [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171427809) has the molecular formula C87H78N4OSi and a molecular weight of 1271.99 g/mol. Its IUPAC name is [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171427809
• Molecular Formula: C87H78N4OSi
• Molecular Weight: 1271.99 g/mol
• Exact Mass: 1270.90
• IUPAC Name: [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-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])c9c(c8[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C9(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C)(C)C)cc7[Si](c7c([2H])c([2H])c([2H])c([2H])c7[2H])(c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccc(-c8c(C([2H])([2H])[2H])cccc8C([2H])([2H])[2H])cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C87H78N4OSi/c1-58-27-25-28-59(2)83(58)63-42-46-78-80(51-63)89(65-31-26-32-66(54-65)92-67-43-44-72-71-39-23-24-40-77(71)91(79(72)55-67)82-49-60(3)74(56-88-82)61-29-15-11-16-30-61)57-90(78)84-73(62-41-45-75-76(50-62)87(9,10)48-47-86(75,7)8)52-64(85(4,5)6)53-81(84)93(68-33-17-12-18-34-68,69-35-19-13-20-36-69)70-37-21-14-22-38-70/h11-46,49-56H,47-48H2,1-10H3/i1D3,2D3,3D3,7D3,8D3,9D3,10D3,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,29D,30D,33D,34D,35D,36D,37D,38D,41D,45D,47D2,48D2,50D
• InChIKey: DQQXJCWOEMEVQT-YCVOSHELSA-N
• XLogP: 18.94
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.99
LogP ≤ 5	18.94
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 [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171427809) is [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

What is the SMILES notation for [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The canonical SMILES for [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-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])c9c(c8[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C9(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C)(C)C)cc7[Si](c7c([2H])c([2H])c([2H])c([2H])c7[2H])(c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccc(-c8c(C([2H])([2H])[2H])cccc8C([2H])([2H])[2H])cc76)c5)cc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].

What is the InChIKey of [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is DQQXJCWOEMEVQT-YCVOSHELSA-N. The full InChI is InChI=1S/C87H78N4OSi/c1-58-27-25-28-59(2)83(58)63-42-46-78-80(51-63)89(65-31-26-32-66(54-65)92-67-43-44-72-71-39-23-24-40-77(71)91(79(72)55-67)82-49-60(3)74(56-88-82)61-29-15-11-16-30-61)57-90(78)84-73(62-41-45-75-76(50-62)87(9,10)48-47-86(75,7)8)52-64(85(4,5)6)53-81(84)93(68-33-17-12-18-34-68,69-35-19-13-20-36-69)70-37-21-14-22-38-70/h11-46,49-56H,47-48H2,1-10H3/i1D3,2D3,3D3,7D3,8D3,9D3,10D3,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,29D,30D,33D,34D,35D,36D,37D,38D,41D,45D,47D2,48D2,50D.

What are the key properties of [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

[2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1271.99 g/mol, XLogP of 18.94, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[2,6-bis(trideuteriomethyl)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-1-yl]-5-tert-butyl-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171427809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).