[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane

C70H62BN4O+ — CID 162782001

About [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane

[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 162782001) has the molecular formula C70H62BN4O+ and a molecular weight of 996.17 g/mol. Its IUPAC name is [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

• Compound Name: [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane
• PubChem CID: 162782001
• Molecular Formula: C70H62BN4O+
• Molecular Weight: 996.17 g/mol
• Exact Mass: 995.56
• IUPAC Name: [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C70H62BN4O/c1-45-35-47(3)67(48(4)36-45)71(68-49(5)37-46(2)38-50(68)6)54-40-55(42-57(41-54)76-56-31-32-61-60-25-16-17-28-62(60)75(65(61)43-56)66-39-53(33-34-72-66)70(7,8)9)73-44-74(64-30-19-18-29-63(64)73)69-58(51-21-12-10-13-22-51)26-20-27-59(69)52-23-14-11-15-24-52/h10-44H,1-9H3/q+1/i10D,11D,12D,13D,14D,15D,21D,22D,23D,24D
• InChIKey: UJHZEJSZQTWYLV-AQNASRJCSA-N
• XLogP: 15.19
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.17
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane?

The IUPAC name of [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane (CID 162782001) is [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane.

What is the SMILES notation for [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane?

The canonical SMILES for [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2cn(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane?

The InChIKey is UJHZEJSZQTWYLV-AQNASRJCSA-N. The full InChI is InChI=1S/C70H62BN4O/c1-45-35-47(3)67(48(4)36-45)71(68-49(5)37-46(2)38-50(68)6)54-40-55(42-57(41-54)76-56-31-32-61-60-25-16-17-28-62(60)75(65(61)43-56)66-39-53(33-34-72-66)70(7,8)9)73-44-74(64-30-19-18-29-63(64)73)69-58(51-21-12-10-13-22-51)26-20-27-59(69)52-23-14-11-15-24-52/h10-44H,1-9H3/q+1/i10D,11D,12D,13D,14D,15D,21D,22D,23D,24D.

What are the key properties of [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane?

[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 996.17 g/mol, XLogP of 15.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 162782001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).