5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole

C52H44FN5O2 — CID 172533901

About 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole

5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole (PubChem CID 172533901) has the molecular formula C52H44FN5O2 and a molecular weight of 789.96 g/mol. Its IUPAC name is 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole
• PubChem CID: 172533901
• Molecular Formula: C52H44FN5O2
• Molecular Weight: 789.96 g/mol
• Exact Mass: 789.35
• IUPAC Name: 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccno5)cc(N5CN(c6c(C(C)C)cc(-c7cccc(F)c7)cc6C(C)C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C52H44FN5O2/c1-32(2)44-27-36(35-11-10-12-38(53)24-35)28-45(33(3)4)52(44)57-31-56(47-15-8-9-16-48(47)57)39-25-37(50-20-22-55-60-50)26-41(29-39)59-40-17-18-43-42-13-6-7-14-46(42)58(49(43)30-40)51-23-34(5)19-21-54-51/h6-30,32-33H,31H2,1-5H3
• InChIKey: NIEYKQFTZHIXMR-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 59.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.96
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole?

The IUPAC name of 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole (CID 172533901) is 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole.

What is the SMILES notation for 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole?

The canonical SMILES for 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccno5)cc(N5CN(c6c(C(C)C)cc(-c7cccc(F)c7)cc6C(C)C)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole?

The InChIKey is NIEYKQFTZHIXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44FN5O2/c1-32(2)44-27-36(35-11-10-12-38(53)24-35)28-45(33(3)4)52(44)57-31-56(47-15-8-9-16-48(47)57)39-25-37(50-20-22-55-60-50)26-41(29-39)59-40-17-18-43-42-13-6-7-14-46(42)58(49(43)30-40)51-23-34(5)19-21-54-51/h6-30,32-33H,31H2,1-5H3.

What are the key properties of 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole?

5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole has a molecular weight of 789.96 g/mol, XLogP of 14.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1,2-oxazole is sourced from PubChem (CID 172533901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).