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

C61H58F2N4O — CID 172530506

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]-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-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole (PubChem CID 172530506) has the molecular formula C61H58F2N4O and a molecular weight of 901.16 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]-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-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole
• PubChem CID: 172530506
• Molecular Formula: C61H58F2N4O
• Molecular Weight: 901.16 g/mol
• Exact Mass: 900.46
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]-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(c4ccccc4-c4cc(F)cc(F)c4)c4ccccc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C61H58F2N4O/c1-37(2)40-30-52(38(3)4)60(53(31-40)39(5)6)42-28-46(65-36-66(57-21-15-14-20-56(57)65)54-18-12-10-16-49(54)41-26-44(62)33-45(63)27-41)34-48(29-42)68-47-22-23-51-50-17-11-13-19-55(50)67(58(51)35-47)59-32-43(24-25-64-59)61(7,8)9/h10-35,37-39H,36H2,1-9H3
• InChIKey: HUBROMZDAMSXGG-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.16
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]-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-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole (CID 172530506) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]-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-difluorophenyl)phenyl]-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-difluorophenyl)phenyl]-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(c4ccccc4-c4cc(F)cc(F)c4)c4ccccc43)c2)c(C(C)C)c1.

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

The InChIKey is HUBROMZDAMSXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58F2N4O/c1-37(2)40-30-52(38(3)4)60(53(31-40)39(5)6)42-28-46(65-36-66(57-21-15-14-20-56(57)65)54-18-12-10-16-49(54)41-26-44(62)33-45(63)27-41)34-48(29-42)68-47-22-23-51-50-17-11-13-19-55(50)67(58(51)35-47)59-32-43(24-25-64-59)61(7,8)9/h10-35,37-39H,36H2,1-9H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]-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-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole has a molecular weight of 901.16 g/mol, XLogP of 17.50, 10 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-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole is sourced from PubChem (CID 172530506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).