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

C81H82N4O — CID 176797849

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

9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 176797849) has the molecular formula C81H82N4O and a molecular weight of 1134.62 g/mol. Its IUPAC name is 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 176797849
• Molecular Formula: C81H82N4O
• Molecular Weight: 1134.62 g/mol
• Exact Mass: 1133.69
• IUPAC Name: 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)c(-c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C81H82N4O/c1-77(2,3)50-59-45-76(82-51-70(59)58-39-54(56-41-60(78(4,5)6)46-61(42-56)79(7,8)9)38-55(40-58)57-43-62(80(10,11)12)47-63(44-57)81(13,14)15)85-72-33-22-20-31-68(72)69-37-36-66(49-75(69)85)86-65-29-25-28-64(48-65)83-52-84(74-35-24-23-34-73(74)83)71-32-21-19-30-67(71)53-26-17-16-18-27-53/h16-49,51H,50H2,1-15H3/i16D,17D,18D,26D,27D,50D2
• InChIKey: OIMBGGPAKIOJFU-QIQFOROFSA-N
• XLogP: 21.44
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.62
LogP ≤ 5	21.44
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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 176797849) is 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is [2H]c1c([2H])c([2H])c(-c2ccccc2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)c(-c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is OIMBGGPAKIOJFU-QIQFOROFSA-N. The full InChI is InChI=1S/C81H82N4O/c1-77(2,3)50-59-45-76(82-51-70(59)58-39-54(56-41-60(78(4,5)6)46-61(42-56)79(7,8)9)38-55(40-58)57-43-62(80(10,11)12)47-63(44-57)81(13,14)15)85-72-33-22-20-31-68(72)69-37-36-66(49-75(69)85)86-65-29-25-28-64(48-65)83-52-84(74-35-24-23-34-73(74)83)71-32-21-19-30-67(71)53-26-17-16-18-27-53/h16-49,51H,50H2,1-15H3/i16D,17D,18D,26D,27D,50D2.

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

9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 1134.62 g/mol, XLogP of 21.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 176797849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).