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

C54H40N4Te — CID 164807492

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

9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole (PubChem CID 164807492) has the molecular formula C54H40N4Te and a molecular weight of 872.54 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole
• PubChem CID: 164807492
• Molecular Formula: C54H40N4Te
• Molecular Weight: 872.54 g/mol
• Exact Mass: 874.23
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(-c4cccc5[te]c(-n6[c-][n+](-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)cc45)cc32)c1
• InChI: InChI=1S/C54H40N4Te/c1-54(2,3)39-30-31-55-51(33-39)58-46-24-11-10-20-43(46)44-29-28-38(32-49(44)58)40-21-15-27-50-45(40)34-52(59-50)56-35-57(48-26-13-12-25-47(48)56)53-41(36-16-6-4-7-17-36)22-14-23-42(53)37-18-8-5-9-19-37/h4-34H,1-3H3
• InChIKey: XKYABBNSXUBZCW-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 26.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.54
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole (CID 164807492) is 9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(-c4cccc5[te]c(-n6[c-][n+](-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)cc45)cc32)c1.

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

The InChIKey is XKYABBNSXUBZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4Te/c1-54(2,3)39-30-31-55-51(33-39)58-46-24-11-10-20-43(46)44-29-28-38(32-49(44)58)40-21-15-27-50-45(40)34-52(59-50)56-35-57(48-26-13-12-25-47(48)56)53-41(36-16-6-4-7-17-36)22-14-23-42(53)37-18-8-5-9-19-37/h4-34H,1-3H3.

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

9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole has a molecular weight of 872.54 g/mol, XLogP of 12.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[2-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-benzotellurophen-4-yl]carbazole is sourced from PubChem (CID 164807492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).