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

C102H88N4OSi2 — CID 171426692

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

[3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171426692) has the molecular formula C102H88N4OSi2 and a molecular weight of 1480.26 g/mol. Its IUPAC name is [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-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-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171426692
• Molecular Formula: C102H88N4OSi2
• Molecular Weight: 1480.26 g/mol
• Exact Mass: 1478.89
• IUPAC Name: [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-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([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(-c3ccc4c(c3)n(-c3cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c3)[c-][n+]4-c3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc3-c3c([2H])c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C102H88N4OSi2/c1-100(2,3)76-60-61-103-98(68-76)106-94-55-29-28-52-92(94)93-58-57-81(70-96(93)106)107-80-37-32-36-79(69-80)104-71-105(95-59-56-73(66-97(95)104)72-34-30-50-88(64-72)108(82-38-16-10-17-39-82,83-40-18-11-19-41-83)84-42-20-12-21-43-84)99-90(53-33-54-91(99)75-62-77(101(4,5)6)67-78(63-75)102(7,8)9)74-35-31-51-89(65-74)109(85-44-22-13-23-45-85,86-46-24-14-25-47-86)87-48-26-15-27-49-87/h10-70H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,30D,31D,34D,35D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,64D,65D
• InChIKey: LUKBZMJXPNRWOT-BIGKXRGESA-N
• XLogP: 19.64
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1480.26
LogP ≤ 5	19.64
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-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-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-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171426692) is [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-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-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-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-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-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([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(-c3ccc4c(c3)n(-c3cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c3)[c-][n+]4-c3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc3-c3c([2H])c([2H])c([2H])c([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is LUKBZMJXPNRWOT-BIGKXRGESA-N. The full InChI is InChI=1S/C102H88N4OSi2/c1-100(2,3)76-60-61-103-98(68-76)106-94-55-29-28-52-92(94)93-58-57-81(70-96(93)106)107-80-37-32-36-79(69-80)104-71-105(95-59-56-73(66-97(95)104)72-34-30-50-88(64-72)108(82-38-16-10-17-39-82,83-40-18-11-19-41-83)84-42-20-12-21-43-84)99-90(53-33-54-91(99)75-62-77(101(4,5)6)67-78(63-75)102(7,8)9)74-35-31-51-89(65-74)109(85-44-22-13-23-45-85,86-46-24-14-25-47-86)87-48-26-15-27-49-87/h10-70H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,30D,31D,34D,35D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,64D,65D.

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

[3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-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 1480.26 g/mol, XLogP of 19.64, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-[2-(3,5-ditert-butylphenyl)-6-[2,3,4,6-tetradeuterio-5-tris(2,3,4,5,6-pentadeuteriophenyl)silylphenyl]phenyl]-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 171426692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).