[3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane

C89H80N4OSi — CID 171427268

About [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane

[3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane (PubChem CID 171427268) has the molecular formula C89H80N4OSi and a molecular weight of 1290.98 g/mol. Its IUPAC name is [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane
• PubChem CID: 171427268
• Molecular Formula: C89H80N4OSi
• Molecular Weight: 1290.98 g/mol
• Exact Mass: 1289.87
• IUPAC Name: [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7cccc([Si](c8ccccc8)(c8ccccc8)c8ccccc8)c7)cn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C89H80N4OSi/c1-60-52-84(90-58-75(60)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)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(62-42-46-76-78(54-62)88(6,7)50-48-86(76,2)3)37-25-38-72(85)63-43-47-77-79(55-63)89(8,9)51-49-87(77,4)5/h10-47,52-58H,48-51H2,1-9H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,42D,43D,46D,47D,48D2,49D2,50D2,51D2,54D,55D
• InChIKey: UQYBVZGCHIBHAZ-SDMAZZTESA-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	1290.98
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 [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane (CID 171427268) is [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane.

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

The canonical SMILES for [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane is [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7cccc([Si](c8ccccc8)(c8ccccc8)c8ccccc8)c7)cn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].

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

The InChIKey is UQYBVZGCHIBHAZ-SDMAZZTESA-N. The full InChI is InChI=1S/C89H80N4OSi/c1-60-52-84(90-58-75(60)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)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(62-42-46-76-78(54-62)88(6,7)50-48-86(76,2)3)37-25-38-72(85)63-43-47-77-79(55-63)89(8,9)51-49-87(77,4)5/h10-47,52-58H,48-51H2,1-9H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3,9D3,42D,43D,46D,47D,48D2,49D2,50D2,51D2,54D,55D.

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

[3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane has a molecular weight of 1290.98 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 [3-[6-[2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane is sourced from PubChem (CID 171427268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).