2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole

C54H49N5O — CID 169031306

About 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole

2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole (PubChem CID 169031306) has the molecular formula C54H49N5O and a molecular weight of 784.02 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole.

Molecular Properties

• Compound Name: 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole
• PubChem CID: 169031306
• Molecular Formula: C54H49N5O
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.39
• IUPAC Name: 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole
• SMILES: CC(C)(C)c1cccc(N2C=CN(c3cc(Oc4ccc5c(c4)n(-c4cc(C(C)(C)C)ccn4)c4c6ccccc6n(-c6ccccc6)c54)cc(-c4ccccc4)c3)C2)c1
• InChI: InChI=1S/C54H49N5O/c1-53(2,3)39-18-15-21-42(32-39)56-28-29-57(36-56)43-30-38(37-16-9-7-10-17-37)31-45(34-43)60-44-24-25-47-49(35-44)59(50-33-40(26-27-55-50)54(4,5)6)52-46-22-13-14-23-48(46)58(51(47)52)41-19-11-8-12-20-41/h7-35H,36H2,1-6H3
• InChIKey: JJPIKRBONKMVEV-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole?

The IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole (CID 169031306) is 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole.

What is the SMILES notation for 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole?

The canonical SMILES for 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole is CC(C)(C)c1cccc(N2C=CN(c3cc(Oc4ccc5c(c4)n(-c4cc(C(C)(C)C)ccn4)c4c6ccccc6n(-c6ccccc6)c54)cc(-c4ccccc4)c3)C2)c1.

What is the InChIKey of 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole?

The InChIKey is JJPIKRBONKMVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N5O/c1-53(2,3)39-18-15-21-42(32-39)56-28-29-57(36-56)43-30-38(37-16-9-7-10-17-37)31-45(34-43)60-44-24-25-47-49(35-44)59(50-33-40(26-27-55-50)54(4,5)6)52-46-22-13-14-23-48(46)58(51(47)52)41-19-11-8-12-20-41/h7-35H,36H2,1-6H3.

What are the key properties of 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole?

2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole has a molecular weight of 784.02 g/mol, XLogP of 13.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-tert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole is sourced from PubChem (CID 169031306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).