9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole

C60H49N5O — CID 169065932

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole (PubChem CID 169065932) has the molecular formula C60H49N5O and a molecular weight of 856.09 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole
• PubChem CID: 169065932
• Molecular Formula: C60H49N5O
• Molecular Weight: 856.09 g/mol
• Exact Mass: 855.39
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccncc5)cc(N5CN(c6c(-c7ccccc7)ccc7c6-c6ccccc6C7(C)C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C60H49N5O/c1-59(2,3)42-29-32-62-56(35-42)65-52-20-12-10-17-47(52)48-24-23-44(37-55(48)65)66-45-34-41(39-27-30-61-31-28-39)33-43(36-45)63-38-64(54-22-14-13-21-53(54)63)58-46(40-15-7-6-8-16-40)25-26-51-57(58)49-18-9-11-19-50(49)60(51,4)5/h6-37H,38H2,1-5H3
• InChIKey: QGBVDLKTSWEBDU-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.09
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole (CID 169065932) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccncc5)cc(N5CN(c6c(-c7ccccc7)ccc7c6-c6ccccc6C7(C)C)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole?

The InChIKey is QGBVDLKTSWEBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49N5O/c1-59(2,3)42-29-32-62-56(35-42)65-52-20-12-10-17-47(52)48-24-23-44(37-55(48)65)66-45-34-41(39-27-30-61-31-28-39)33-43(36-45)63-38-64(54-22-14-13-21-53(54)63)58-46(40-15-7-6-8-16-40)25-26-51-57(58)49-18-9-11-19-50(49)60(51,4)5/h6-37H,38H2,1-5H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole has a molecular weight of 856.09 g/mol, XLogP of 15.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-1-yl]-5-pyridin-4-ylphenoxy]carbazole is sourced from PubChem (CID 169065932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).