tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane

C89H80N4OSi — CID 171426673

About tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane (PubChem CID 171426673) has the molecular formula C89H80N4OSi and a molecular weight of 1307.08 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane.

Molecular Properties

• Compound Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane
• PubChem CID: 171426673
• Molecular Formula: C89H80N4OSi
• Molecular Weight: 1307.08 g/mol
• Exact Mass: 1305.97
• IUPAC Name: tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cccc(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C5(C([2H])([2H])[2H])C([2H])([2H])[2H])c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8ccc9c(c8)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C9(C([2H])([2H])[2H])C([2H])([2H])[2H])cn7)c6c5)c4)c4ccccc43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C89H80N4OSi/c1-60-52-84(90-58-75(60)63-43-47-77-79(55-63)89(8,9)51-49-87(77,4)5)93-80-39-20-19-36-73(80)74-45-44-66(57-83(74)93)94-65-28-24-27-64(56-65)91-59-92(82-41-22-21-40-81(82)91)85-71(37-25-38-72(85)62-42-46-76-78(54-62)88(6,7)50-48-86(76,2)3)61-26-23-35-70(53-61)95(67-29-13-10-14-30-67,68-31-15-11-16-32-68)69-33-17-12-18-34-69/h10-47,52-58H,48-51H2,1-9H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D,11D,12D,13D,14D,15D,16D,17D,18D,23D,26D,29D,30D,31D,32D,33D,34D,35D,42D,46D,48D2,49D2,50D2,51D2,53D,54D
• InChIKey: FUYBAURIFOWGDD-XZXSCCBQSA-N
• XLogP: 19.38
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.08
LogP ≤ 5	19.38
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 tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane?

The IUPAC name of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane (CID 171426673) is tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane.

What is the SMILES notation for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane?

The canonical SMILES for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cccc(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C5(C([2H])([2H])[2H])C([2H])([2H])[2H])c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C([2H])([2H])[2H])c(-c8ccc9c(c8)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C9(C([2H])([2H])[2H])C([2H])([2H])[2H])cn7)c6c5)c4)c4ccccc43)c2[2H])c([2H])c1[2H].

What is the InChIKey of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane?

The InChIKey is FUYBAURIFOWGDD-XZXSCCBQSA-N. The full InChI is InChI=1S/C89H80N4OSi/c1-60-52-84(90-58-75(60)63-43-47-77-79(55-63)89(8,9)51-49-87(77,4)5)93-80-39-20-19-36-73(80)74-45-44-66(57-83(74)93)94-65-28-24-27-64(56-65)91-59-92(82-41-22-21-40-81(82)91)85-71(37-25-38-72(85)62-42-46-76-78(54-62)88(6,7)50-48-86(76,2)3)61-26-23-35-70(53-61)95(67-29-13-10-14-30-67,68-31-15-11-16-32-68)69-33-17-12-18-34-69/h10-47,52-58H,48-51H2,1-9H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D,11D,12D,13D,14D,15D,16D,17D,18D,23D,26D,29D,30D,31D,32D,33D,34D,35D,42D,46D,48D2,49D2,50D2,51D2,53D,54D.

What are the key properties of tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane?

tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane has a molecular weight of 1307.08 g/mol, XLogP of 19.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,6-tetradeuterio-5-[3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2-[3-[3-[9-[5-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenyl]phenyl]silane is sourced from PubChem (CID 171426673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).