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

C66H68F2N4O — CID 172530993

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

2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172530993) has the molecular formula C66H68F2N4O and a molecular weight of 971.29 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172530993
• Molecular Formula: C66H68F2N4O
• Molecular Weight: 971.29 g/mol
• Exact Mass: 970.54
• IUPAC Name: 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(F)cc(F)c3)c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)cc(C(C)C)c1
• InChI: InChI=1S/C66H68F2N4O/c1-40(2)42-26-43(41(3)4)28-44(27-42)56-33-48(66(11,12)13)34-57(45-29-49(67)36-50(68)30-45)63(56)71-39-70(59-20-16-17-21-60(59)71)51-31-47(65(8,9)10)32-53(37-51)73-52-22-23-55-54-18-14-15-19-58(54)72(61(55)38-52)62-35-46(24-25-69-62)64(5,6)7/h14-38,40-41H,39H2,1-13H3
• InChIKey: OMPHTYRIYNEEGQ-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.29
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172530993) is 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(F)cc(F)c3)c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)cc(C(C)C)c1.

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

The InChIKey is OMPHTYRIYNEEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68F2N4O/c1-40(2)42-26-43(41(3)4)28-44(27-42)56-33-48(66(11,12)13)34-57(45-29-49(67)36-50(68)30-45)63(56)71-39-70(59-20-16-17-21-60(59)71)51-31-47(65(8,9)10)32-53(37-51)73-52-22-23-55-54-18-14-15-19-58(54)72(61(55)38-52)62-35-46(24-25-69-62)64(5,6)7/h14-38,40-41H,39H2,1-13H3.

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

2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 971.29 g/mol, XLogP of 18.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172530993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).