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

C59H62N4O — CID 163537166

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

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole (PubChem CID 163537166) has the molecular formula C59H62N4O and a molecular weight of 843.17 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
• PubChem CID: 163537166
• Molecular Formula: C59H62N4O
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.49
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C59H62N4O/c1-37(2)41-28-50(38(3)4)57(51(29-41)39(5)6)40-26-27-60-56(30-40)63-52-21-14-13-20-48(52)49-25-24-47(35-55(49)63)64-46-19-17-18-44(34-46)61-36-62(54-23-16-15-22-53(54)61)45-32-42(58(7,8)9)31-43(33-45)59(10,11)12/h13-35,37-39H,1-12H3
• InChIKey: PAGSCYHKWYINKA-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	15.62
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-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole (CID 163537166) is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole is CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cccc(-n6[c-][n+](-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)c2)c(C(C)C)c1.

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

The InChIKey is PAGSCYHKWYINKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62N4O/c1-37(2)41-28-50(38(3)4)57(51(29-41)39(5)6)40-26-27-60-56(30-40)63-52-21-14-13-20-48(52)49-25-24-47(35-55(49)63)64-46-19-17-18-44(34-46)61-36-62(54-23-16-15-22-53(54)61)45-32-42(58(7,8)9)31-43(33-45)59(10,11)12/h13-35,37-39H,1-12H3.

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

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole has a molecular weight of 843.17 g/mol, XLogP of 15.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 163537166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).