3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile

C65H47N5O — CID 165161447

About 3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile

3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile (PubChem CID 165161447) has the molecular formula C65H47N5O and a molecular weight of 924.19 g/mol. Its IUPAC name is 3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile
• PubChem CID: 165161447
• Molecular Formula: C65H47N5O
• Molecular Weight: 924.19 g/mol
• Exact Mass: 923.44
• IUPAC Name: 3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccc(-c4cccc(C#N)c4)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C65H47N5O/c1-65(2,3)51-34-35-67-63(39-51)70-59-32-28-49(45-17-7-4-8-18-45)37-58(59)57-31-30-54(41-61(57)70)71-53-25-14-24-52(40-53)68-43-69(62-38-50(29-33-60(62)68)48-23-13-16-44(36-48)42-66)64-55(46-19-9-5-10-20-46)26-15-27-56(64)47-21-11-6-12-22-47/h4-41H,1-3H3/i5D,6D,9D,10D,11D,12D,19D,20D,21D,22D
• InChIKey: RNJFCCNLVOWZGX-JNBKKSFCSA-N
• XLogP: 15.83
• TPSA: 59.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.19
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile?

The IUPAC name of 3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile (CID 165161447) is 3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile.

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

The canonical SMILES for 3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccc(-c4cccc(C#N)c4)cc32)c([2H])c1[2H].

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

The InChIKey is RNJFCCNLVOWZGX-JNBKKSFCSA-N. The full InChI is InChI=1S/C65H47N5O/c1-65(2,3)51-34-35-67-63(39-51)70-59-32-28-49(45-17-7-4-8-18-45)37-58(59)57-31-30-54(41-61(57)70)71-53-25-14-24-52(40-53)68-43-69(62-38-50(29-33-60(62)68)48-23-13-16-44(36-48)42-66)64-55(46-19-9-5-10-20-46)26-15-27-56(64)47-21-11-6-12-22-47/h4-41H,1-3H3/i5D,6D,9D,10D,11D,12D,19D,20D,21D,22D.

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

3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile has a molecular weight of 924.19 g/mol, XLogP of 15.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile is sourced from PubChem (CID 165161447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).