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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole

C81H79F5N4O — CID 172531347

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-[2,4,6-tri(propan-2-yl)phenyl]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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole (PubChem CID 172531347) has the molecular formula C81H79F5N4O and a molecular weight of 1219.54 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-[2,4,6-tri(propan-2-yl)phenyl]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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole
• PubChem CID: 172531347
• Molecular Formula: C81H79F5N4O
• Molecular Weight: 1219.54 g/mol
• Exact Mass: 1218.62
• 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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(-c5ccccc5)cc4-c4c(F)c(F)c(F)c(F)c4F)c4ccccc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C81H79F5N4O/c1-46(2)50-37-62(47(3)4)71(63(38-50)48(5)6)53-35-57(43-59(36-53)91-58-29-30-61-60-25-19-20-26-66(60)90(69(61)44-58)70-42-54(31-32-87-70)79(7,8)9)88-45-89(68-28-22-21-27-67(68)88)78-64(52-33-55(80(10,11)12)41-56(34-52)81(13,14)15)39-51(49-23-17-16-18-24-49)40-65(78)72-73(82)75(84)77(86)76(85)74(72)83/h16-44,46-48H,45H2,1-15H3
• InChIKey: PLZRWLKJDJRWBM-UHFFFAOYSA-N
• XLogP: 23.84
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.54
LogP ≤ 5	23.84
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-[2,4,6-tri(propan-2-yl)phenyl]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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole (CID 172531347) 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-[2,4,6-tri(propan-2-yl)phenyl]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-[2,4,6-tri(propan-2-yl)phenyl]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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole is CC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(-c5ccccc5)cc4-c4c(F)c(F)c(F)c(F)c4F)c4ccccc43)c2)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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole?

The InChIKey is PLZRWLKJDJRWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H79F5N4O/c1-46(2)50-37-62(47(3)4)71(63(38-50)48(5)6)53-35-57(43-59(36-53)91-58-29-30-61-60-25-19-20-26-66(60)90(69(61)44-58)70-42-54(31-32-87-70)79(7,8)9)88-45-89(68-28-22-21-27-67(68)88)78-64(52-33-55(80(10,11)12)41-56(34-52)81(13,14)15)39-51(49-23-17-16-18-24-49)40-65(78)72-73(82)75(84)77(86)76(85)74(72)83/h16-44,46-48H,45H2,1-15H3.

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-[2,4,6-tri(propan-2-yl)phenyl]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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole has a molecular weight of 1219.54 g/mol, XLogP of 23.84, 12 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-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole is sourced from PubChem (CID 172531347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).