2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol

C59H61N3O — CID 164742595

About 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol

2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol (PubChem CID 164742595) has the molecular formula C59H61N3O and a molecular weight of 828.16 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol
• PubChem CID: 164742595
• Molecular Formula: C59H61N3O
• Molecular Weight: 828.16 g/mol
• Exact Mass: 827.48
• IUPAC Name: 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n2)cc(N(c2ccccc2)c2cc(C(C)(C)c3cccc4ccccc34)ccn2)c1
• InChI: InChI=1S/C59H61N3O/c1-56(2,3)44-31-42(52-33-41(39-21-14-12-15-22-39)34-53(61-52)49-36-45(57(4,5)6)37-51(55(49)63)58(7,8)9)32-47(35-44)62(46-25-16-13-17-26-46)54-38-43(29-30-60-54)59(10,11)50-28-20-24-40-23-18-19-27-48(40)50/h12-38,63H,1-11H3
• InChIKey: ORBRDMOKKIIZRH-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.16
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol (CID 164742595) is 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n2)cc(N(c2ccccc2)c2cc(C(C)(C)c3cccc4ccccc34)ccn2)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol?

The InChIKey is ORBRDMOKKIIZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61N3O/c1-56(2,3)44-31-42(52-33-41(39-21-14-12-15-22-39)34-53(61-52)49-36-45(57(4,5)6)37-51(55(49)63)58(7,8)9)32-47(35-44)62(46-25-16-13-17-26-46)54-38-43(29-30-60-54)59(10,11)50-28-20-24-40-23-18-19-27-48(40)50/h12-38,63H,1-11H3.

What are the key properties of 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol?

2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol has a molecular weight of 828.16 g/mol, XLogP of 16.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol is sourced from PubChem (CID 164742595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).