9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole

C55H46N4O — CID 177128570

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole (PubChem CID 177128570) has the molecular formula C55H46N4O and a molecular weight of 779.00 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole
• PubChem CID: 177128570
• Molecular Formula: C55H46N4O
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.37
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole
• SMILES: Cc1ccc2c(c1)c1ccc(Oc3cccc(-n4[c-][n+](CCc5c(-c6ccccc6)cccc5-c5ccccc5)c5ccccc54)c3)cc1n2-c1cc(C(C)(C)C)ccn1
• InChI: InChI=1S/C55H46N4O/c1-38-25-28-50-49(33-38)48-27-26-44(36-53(48)59(50)54-34-41(29-31-56-54)55(2,3)4)60-43-20-13-19-42(35-43)58-37-57(51-23-11-12-24-52(51)58)32-30-47-45(39-15-7-5-8-16-39)21-14-22-46(47)40-17-9-6-10-18-40/h5-29,31,33-36H,30,32H2,1-4H3
• InChIKey: CWNWCWCZOMFVFI-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	13.19
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-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole (CID 177128570) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole is Cc1ccc2c(c1)c1ccc(Oc3cccc(-n4[c-][n+](CCc5c(-c6ccccc6)cccc5-c5ccccc5)c5ccccc54)c3)cc1n2-c1cc(C(C)(C)C)ccn1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole?

The InChIKey is CWNWCWCZOMFVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4O/c1-38-25-28-50-49(33-38)48-27-26-44(36-53(48)59(50)54-34-41(29-31-56-54)55(2,3)4)60-43-20-13-19-42(35-43)58-37-57(51-23-11-12-24-52(51)58)32-30-47-45(39-15-7-5-8-16-39)21-14-22-46(47)40-17-9-6-10-18-40/h5-29,31,33-36H,30,32H2,1-4H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole has a molecular weight of 779.00 g/mol, XLogP of 13.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,6-diphenylphenyl)ethyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-methylcarbazole is sourced from PubChem (CID 177128570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).