[3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C98H80N4OSi2 — CID 171427304

About [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171427304) has the molecular formula C98H80N4OSi2 and a molecular weight of 1424.15 g/mol. Its IUPAC name is [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171427304
• Molecular Formula: C98H80N4OSi2
• Molecular Weight: 1424.15 g/mol
• Exact Mass: 1422.83
• IUPAC Name: [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)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])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C98H80N4OSi2/c1-97(2,3)74-56-53-70(54-57-74)71-55-60-92-94(65-71)100(76-33-29-34-77(67-76)103-78-58-59-90-89-49-25-26-52-91(89)102(93(90)68-78)95-66-75(61-62-99-95)98(4,5)6)69-101(92)96-87(72-31-27-47-85(63-72)104(79-35-13-7-14-36-79,80-37-15-8-16-38-80)81-39-17-9-18-40-81)50-30-51-88(96)73-32-28-48-86(64-73)105(82-41-19-10-20-42-82,83-43-21-11-22-44-83)84-45-23-12-24-46-84/h7-68H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,27D,28D,31D,32D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,63D,64D
• InChIKey: UXFROCVIRRZVMH-VDLRIPQFSA-N
• XLogP: 18.34
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1424.15
LogP ≤ 5	18.34
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-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171427304) is [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

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

The canonical SMILES for [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)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])c([2H])c([Si](c5c([2H])c([2H])c([2H])c([2H])c5[2H])(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])c3-[n+]3[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc43)c2[2H])c([2H])c1[2H].

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

The InChIKey is UXFROCVIRRZVMH-VDLRIPQFSA-N. The full InChI is InChI=1S/C98H80N4OSi2/c1-97(2,3)74-56-53-70(54-57-74)71-55-60-92-94(65-71)100(76-33-29-34-77(67-76)103-78-58-59-90-89-49-25-26-52-91(89)102(93(90)68-78)95-66-75(61-62-99-95)98(4,5)6)69-101(92)96-87(72-31-27-47-85(63-72)104(79-35-13-7-14-36-79,80-37-15-8-16-38-80)81-39-17-9-18-40-81)50-30-51-88(96)73-32-28-48-86(64-73)105(82-41-19-10-20-42-82,83-43-21-11-22-44-83)84-45-23-12-24-46-84/h7-68H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,27D,28D,31D,32D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,63D,64D.

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

[3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1424.15 g/mol, XLogP of 18.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-(4-tert-butylphenyl)-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171427304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).