9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole

C84H69F5N4O — CID 172530728

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole (PubChem CID 172530728) has the molecular formula C84H69F5N4O and a molecular weight of 1245.49 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole
• PubChem CID: 172530728
• Molecular Formula: C84H69F5N4O
• Molecular Weight: 1245.49 g/mol
• Exact Mass: 1244.54
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)cc(-c3c(F)c(F)c(F)c(F)c3F)c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C84H69F5N4O/c1-82(2,3)57-38-39-90-73(47-57)93-69-33-20-19-30-65(69)66-37-36-61(49-72(66)93)94-62-43-56(74-63(52-26-15-11-16-27-52)31-23-32-64(74)53-28-17-12-18-29-53)42-60(48-62)91-50-92(71-35-22-21-34-70(71)91)81-67(55-40-58(83(4,5)6)46-59(41-55)84(7,8)9)44-54(51-24-13-10-14-25-51)45-68(81)75-76(85)78(87)80(89)79(88)77(75)86/h10-49H,50H2,1-9H3
• InChIKey: SHXJDIQPKWJULX-UHFFFAOYSA-N
• XLogP: 23.81
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1245.49
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole (CID 172530728) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole is CC(C)(C)c1cc(-c2cc(-c3ccccc3)cc(-c3c(F)c(F)c(F)c(F)c3F)c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole?

The InChIKey is SHXJDIQPKWJULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H69F5N4O/c1-82(2,3)57-38-39-90-73(47-57)93-69-33-20-19-30-65(69)66-37-36-61(49-72(66)93)94-62-43-56(74-63(52-26-15-11-16-27-52)31-23-32-64(74)53-28-17-12-18-29-53)42-60(48-62)91-50-92(71-35-22-21-34-70(71)91)81-67(55-40-58(83(4,5)6)46-59(41-55)84(7,8)9)44-54(51-24-13-10-14-25-51)45-68(81)75-76(85)78(87)80(89)79(88)77(75)86/h10-49H,50H2,1-9H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole has a molecular weight of 1245.49 g/mol, XLogP of 23.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole is sourced from PubChem (CID 172530728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).