2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol

C53H47N3O — CID 164742880

About 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol

2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol (PubChem CID 164742880) has the molecular formula C53H47N3O and a molecular weight of 741.98 g/mol. Its IUPAC name is 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol
• PubChem CID: 164742880
• Molecular Formula: C53H47N3O
• Molecular Weight: 741.98 g/mol
• Exact Mass: 741.37
• IUPAC Name: 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3O)n2)cc(N(c2ccccc2)c2cc(C(C)(C)c3ccccc3)ccn2)c1
• InChI: InChI=1S/C53H47N3O/c1-52(2,3)44-31-41(32-46(35-44)56(45-21-13-8-14-22-45)51-36-43(29-30-54-51)53(4,5)42-19-11-7-12-20-42)48-33-40(34-49(55-48)47-23-15-16-24-50(47)57)39-27-25-38(26-28-39)37-17-9-6-10-18-37/h6-36,57H,1-5H3
• InChIKey: WFUSJNRLTCXGKL-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.98
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol?

The IUPAC name of 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol (CID 164742880) is 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol.

What is the SMILES notation for 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol?

The canonical SMILES for 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3O)n2)cc(N(c2ccccc2)c2cc(C(C)(C)c3ccccc3)ccn2)c1.

What is the InChIKey of 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol?

The InChIKey is WFUSJNRLTCXGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N3O/c1-52(2,3)44-31-41(32-46(35-44)56(45-21-13-8-14-22-45)51-36-43(29-30-54-51)53(4,5)42-19-11-7-12-20-42)48-33-40(34-49(55-48)47-23-15-16-24-50(47)57)39-27-25-38(26-28-39)37-17-9-6-10-18-37/h6-36,57H,1-5H3.

What are the key properties of 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol?

2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol has a molecular weight of 741.98 g/mol, XLogP of 13.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 164742880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).