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

C76H74N4OSi — CID 171426653

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

[1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 171426653) has the molecular formula C76H74N4OSi and a molecular weight of 1102.63 g/mol. Its IUPAC name is [1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 171426653
• Molecular Formula: C76H74N4OSi
• Molecular Weight: 1102.63 g/mol
• Exact Mass: 1101.66
• IUPAC Name: [1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3-c2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2C(C)(C)C)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C76H74N4OSi/c1-73(2,3)53-42-43-77-71(47-53)80-67-37-23-22-34-64(67)65-40-38-58(49-69(65)80)81-57-27-24-26-56(48-57)78-51-79(72-63(35-25-36-66(72)76(10,11)12)52-44-54(74(4,5)6)46-55(45-52)75(7,8)9)68-41-39-62(50-70(68)78)82(59-28-16-13-17-29-59,60-30-18-14-19-31-60)61-32-20-15-21-33-61/h13-50H,1-12H3/i13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D
• InChIKey: ZTUXIFZFJHGFQS-XZKXNHRYSA-N
• XLogP: 16.23
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.63
LogP ≤ 5	16.23
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 [1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 171426653) is [1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

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

The canonical SMILES for [1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3-c2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc2C(C)(C)C)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is ZTUXIFZFJHGFQS-XZKXNHRYSA-N. The full InChI is InChI=1S/C76H74N4OSi/c1-73(2,3)53-42-43-77-71(47-53)80-67-37-23-22-34-64(67)65-40-38-58(49-69(65)80)81-57-27-24-26-56(48-57)78-51-79(72-63(35-25-36-66(72)76(10,11)12)52-44-54(74(4,5)6)46-55(45-52)75(7,8)9)68-41-39-62(50-70(68)78)82(59-28-16-13-17-29-59,60-30-18-14-19-31-60)61-32-20-15-21-33-61/h13-50H,1-12H3/i13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D.

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

[1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 1102.63 g/mol, XLogP of 16.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-tert-butyl-6-(3,5-ditert-butylphenyl)phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-5-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 171426653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).