9-[5-(4-tert-butylphenyl)-4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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

C76H72N4O — CID 171609451

About 9-[5-(4-tert-butylphenyl)-4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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 171609451) has the molecular formula C76H72N4O and a molecular weight of 1064.48 g/mol. Its IUPAC name is 9-[5-(4-tert-butylphenyl)-4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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: 171609451
• Molecular Formula: C76H72N4O
• Molecular Weight: 1064.48 g/mol
• Exact Mass: 1063.61
• IUPAC Name: 9-[5-(4-tert-butylphenyl)-4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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])([2H])C(C)(C)c7ccccc7)c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C76H72N4O/c1-73(2,3)55-38-36-52(37-39-55)66-49-77-71(44-54(66)48-76(10,11)56-26-16-13-17-27-56)80-67-33-19-18-30-64(67)65-41-40-61(47-70(65)80)81-60-29-22-28-59(46-60)78-50-79(69-35-21-20-34-68(69)78)72-62(51-24-14-12-15-25-51)31-23-32-63(72)53-42-57(74(4,5)6)45-58(43-53)75(7,8)9/h12-47,49H,48H2,1-11H3/i12D,14D,15D,24D,25D,48D2
• InChIKey: QTJOGJVZIFRELE-UKUMYAAKSA-N
• XLogP: 19.41
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.48
LogP ≤ 5	19.41
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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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 171609451) is 9-[5-(4-tert-butylphenyl)-4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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])([2H])C(C)(C)c7ccccc7)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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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 QTJOGJVZIFRELE-UKUMYAAKSA-N. The full InChI is InChI=1S/C76H72N4O/c1-73(2,3)55-38-36-52(37-39-55)66-49-77-71(44-54(66)48-76(10,11)56-26-16-13-17-27-56)80-67-33-19-18-30-64(67)65-41-40-61(47-70(65)80)81-60-29-22-28-59(46-60)78-50-79(69-35-21-20-34-68(69)78)72-62(51-24-14-12-15-25-51)31-23-32-63(72)53-42-57(74(4,5)6)45-58(43-53)75(7,8)9/h12-47,49H,48H2,1-11H3/i12D,14D,15D,24D,25D,48D2.

What are the key properties of 9-[5-(4-tert-butylphenyl)-4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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 1064.48 g/mol, XLogP of 19.41, 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-(1,1-dideuterio-2-methyl-2-phenylpropyl)-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 171609451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).