2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol

C49H44N4O — CID 140865535

About 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol

2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol (PubChem CID 140865535) has the molecular formula C49H44N4O and a molecular weight of 704.92 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol
• PubChem CID: 140865535
• Molecular Formula: C49H44N4O
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.35
• IUPAC Name: 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5cc(-c6ccccc6)ccn5)c4)ccnc3n2-c2ccccc2-c2ccccc2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C49H44N4O/c1-48(2,3)37-30-40(45(54)41(31-37)49(4,5)6)46-52-44-39(25-27-51-47(44)53(46)43-23-14-13-22-38(43)33-18-11-8-12-19-33)35-20-15-21-36(28-35)42-29-34(24-26-50-42)32-16-9-7-10-17-32/h7-31,54H,1-6H3
• InChIKey: AABUJLUWZTZAGJ-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol (CID 140865535) is 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5cc(-c6ccccc6)ccn5)c4)ccnc3n2-c2ccccc2-c2ccccc2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol?

The InChIKey is AABUJLUWZTZAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N4O/c1-48(2,3)37-30-40(45(54)41(31-37)49(4,5)6)46-52-44-39(25-27-51-47(44)53(46)43-23-14-13-22-38(43)33-18-11-8-12-19-33)35-20-15-21-36(28-35)42-29-34(24-26-50-42)32-16-9-7-10-17-32/h7-31,54H,1-6H3.

What are the key properties of 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol?

2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol has a molecular weight of 704.92 g/mol, XLogP of 12.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-(2-phenylphenyl)-7-[3-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenol is sourced from PubChem (CID 140865535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).