2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C59H51F5N4O — CID 172530266

About 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172530266) has the molecular formula C59H51F5N4O and a molecular weight of 927.07 g/mol. Its IUPAC name is 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172530266
• Molecular Formula: C59H51F5N4O
• Molecular Weight: 927.07 g/mol
• Exact Mass: 926.40
• IUPAC Name: 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)c1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4c(F)c(F)c(F)c(F)c4F)cccc3C(C)(C)C)c3ccccc32)c1
• InChI: InChI=1S/C59H51F5N4O/c1-34(2)40-16-9-10-17-41(40)35-28-37(31-39(29-35)69-38-24-25-43-42-18-11-12-21-46(42)68(49(43)32-38)50-30-36(26-27-65-50)58(3,4)5)66-33-67(48-23-14-13-22-47(48)66)57-44(19-15-20-45(57)59(6,7)8)51-52(60)54(62)56(64)55(63)53(51)61/h9-32,34H,33H2,1-8H3
• InChIKey: GFOJETIATILIMV-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.07
LogP ≤ 5	16.97
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 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172530266) is 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4c(F)c(F)c(F)c(F)c4F)cccc3C(C)(C)C)c3ccccc32)c1.

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

The InChIKey is GFOJETIATILIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51F5N4O/c1-34(2)40-16-9-10-17-41(40)35-28-37(31-39(29-35)69-38-24-25-43-42-18-11-12-21-46(42)68(49(43)32-38)50-30-36(26-27-65-50)58(3,4)5)66-33-67(48-23-14-13-22-47(48)66)57-44(19-15-20-45(57)59(6,7)8)51-52(60)54(62)56(64)55(63)53(51)61/h9-32,34H,33H2,1-8H3.

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

2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 927.07 g/mol, XLogP of 16.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172530266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).