9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C71H70N4O — CID 171610616

About 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 171610616) has the molecular formula C71H70N4O and a molecular weight of 1001.40 g/mol. Its IUPAC name is 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 171610616
• Molecular Formula: C71H70N4O
• Molecular Weight: 1001.40 g/mol
• Exact Mass: 1000.59
• IUPAC Name: 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])(CC)CC)c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C71H70N4O/c1-12-47(13-2)61-44-67(72-45-62(61)49-33-35-51(36-34-49)69(3,4)5)75-63-30-18-17-27-59(63)60-38-37-56(43-66(60)75)76-55-26-21-25-54(42-55)73-46-74(65-32-20-19-31-64(65)73)68-57(48-23-15-14-16-24-48)28-22-29-58(68)50-39-52(70(6,7)8)41-53(40-50)71(9,10)11/h14-45,47H,12-13H2,1-11H3/i14D,15D,16D,23D,24D,47D
• InChIKey: UIAVWWXJICILQV-YTEWFVMGSA-N
• XLogP: 18.79
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.40
LogP ≤ 5	18.79
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 171610616) is 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])(CC)CC)c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The InChIKey is UIAVWWXJICILQV-YTEWFVMGSA-N. The full InChI is InChI=1S/C71H70N4O/c1-12-47(13-2)61-44-67(72-45-62(61)49-33-35-51(36-34-49)69(3,4)5)75-63-30-18-17-27-59(63)60-38-37-56(43-66(60)75)76-55-26-21-25-54(42-55)73-46-74(65-32-20-19-31-64(65)73)68-57(48-23-15-14-16-24-48)28-22-29-58(68)50-39-52(70(6,7)8)41-53(40-50)71(9,10)11/h14-45,47H,12-13H2,1-11H3/i14D,15D,16D,23D,24D,47D.

What are the key properties of 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 1001.40 g/mol, XLogP of 18.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171610616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).