2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol

C51H51N3O — CID 164742018

About 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol

2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol (PubChem CID 164742018) has the molecular formula C51H51N3O and a molecular weight of 721.99 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
• PubChem CID: 164742018
• Molecular Formula: C51H51N3O
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.40
• IUPAC Name: 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)c3ccccc3)cc(-c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccccn4)c3)n2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C51H51N3O/c1-49(2,3)39-31-43(48(55)44(32-39)50(4,5)6)46-34-40(51(7,8)38-22-14-10-15-23-38)33-45(53-46)37-28-36(35-20-12-9-13-21-35)29-42(30-37)54(41-24-16-11-17-25-41)47-26-18-19-27-52-47/h9-34,55H,1-8H3
• InChIKey: FNQTVLNVKYJVNF-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol (CID 164742018) is 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(C(C)(C)c3ccccc3)cc(-c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccccn4)c3)n2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?

The InChIKey is FNQTVLNVKYJVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N3O/c1-49(2,3)39-31-43(48(55)44(32-39)50(4,5)6)46-34-40(51(7,8)38-22-14-10-15-23-38)33-45(53-46)37-28-36(35-20-12-9-13-21-35)29-42(30-37)54(41-24-16-11-17-25-41)47-26-18-19-27-52-47/h9-34,55H,1-8H3.

What are the key properties of 2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol?

2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol has a molecular weight of 721.99 g/mol, XLogP of 13.57, 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-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 164742018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).