2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole

C58H40N6O — CID 146581064

About 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole (PubChem CID 146581064) has the molecular formula C58H40N6O and a molecular weight of 837.00 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole
• PubChem CID: 146581064
• Molecular Formula: C58H40N6O
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.33
• IUPAC Name: 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc6c7ccccc7nc(-c7ccccn7)c6n5-c5ccccc5)ccc3-4)o2)cc1
• InChI: InChI=1S/C58H40N6O/c1-57(2,3)38-28-24-35(25-29-38)55-62-63-56(65-55)37-27-31-43-42-30-26-36(33-47(42)58(48(43)34-37)45-20-10-7-17-40(45)41-18-8-11-21-46(41)58)54-61-51-44-19-9-12-22-49(44)60-52(50-23-13-14-32-59-50)53(51)64(54)39-15-5-4-6-16-39/h4-34H,1-3H3
• InChIKey: KGCDWPJKQVPGSI-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole (CID 146581064) is 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc6c7ccccc7nc(-c7ccccn7)c6n5-c5ccccc5)ccc3-4)o2)cc1.

What is the InChIKey of 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole?

The InChIKey is KGCDWPJKQVPGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N6O/c1-57(2,3)38-28-24-35(25-29-38)55-62-63-56(65-55)37-27-31-43-42-30-26-36(33-47(42)58(48(43)34-37)45-20-10-7-17-40(45)41-18-8-11-21-46(41)58)54-61-51-44-19-9-12-22-49(44)60-52(50-23-13-14-32-59-50)53(51)64(54)39-15-5-4-6-16-39/h4-34H,1-3H3.

What are the key properties of 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole?

2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole has a molecular weight of 837.00 g/mol, XLogP of 13.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-[7'-(3-phenyl-4-pyridin-2-ylimidazo[4,5-c]quinolin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 146581064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).