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

C61H58N4O — CID 171609998

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

2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (PubChem CID 171609998) has the molecular formula C61H58N4O and a molecular weight of 865.17 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 171609998
• Molecular Formula: C61H58N4O
• Molecular Weight: 865.17 g/mol
• Exact Mass: 864.47
• IUPAC Name: 2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
• SMILES: [2H]C([2H])(c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7cccc(C(C)(C)C)c7)cccc6-c6cccc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1)C(C)(C)C
• InChI: InChI=1S/C61H58N4O/c1-59(2,3)39-41-32-33-62-57(34-41)65-53-27-11-10-24-51(53)52-31-30-48(38-56(52)65)66-47-23-16-22-46(37-47)63-40-64(55-29-13-12-28-54(55)63)58-49(42-18-14-20-44(35-42)60(4,5)6)25-17-26-50(58)43-19-15-21-45(36-43)61(7,8)9/h10-38H,39H2,1-9H3/i39D2
• InChIKey: BUHANKJFOPWLLJ-CAOGJSQRSA-N
• XLogP: 15.51
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.17
LogP ≤ 5	15.51
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 2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (CID 171609998) is 2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is [2H]C([2H])(c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7cccc(C(C)(C)C)c7)cccc6-c6cccc(C(C)(C)C)c6)c6ccccc65)c4)cc32)c1)C(C)(C)C.

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

The InChIKey is BUHANKJFOPWLLJ-CAOGJSQRSA-N. The full InChI is InChI=1S/C61H58N4O/c1-59(2,3)39-41-32-33-62-57(34-41)65-53-27-11-10-24-51(53)52-31-30-48(38-56(52)65)66-47-23-16-22-46(37-47)63-40-64(55-29-13-12-28-54(55)63)58-49(42-18-14-20-44(35-42)60(4,5)6)25-17-26-50(58)43-19-15-21-45(36-43)61(7,8)9/h10-38H,39H2,1-9H3/i39D2.

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

2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole has a molecular weight of 865.17 g/mol, XLogP of 15.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).