2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol

C46H44N2O2 — CID 164742318

About 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 164742318) has the molecular formula C46H44N2O2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol
• PubChem CID: 164742318
• Molecular Formula: C46H44N2O2
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.34
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol
• SMILES: CC(c1ccccc1)c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4oc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)nc34)c2)c1
• InChI: InChI=1S/C46H44N2O2/c1-29(30-15-10-8-11-16-30)32-21-22-47-40(26-32)35-24-33(31-17-12-9-13-18-31)23-34(25-35)37-19-14-20-41-42(37)48-44(50-41)38-27-36(45(2,3)4)28-39(43(38)49)46(5,6)7/h8-29,49H,1-7H3
• InChIKey: YTRNHNYYLZZRDB-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	12.34
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-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol (CID 164742318) is 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol is CC(c1ccccc1)c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4oc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)nc34)c2)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol?

The InChIKey is YTRNHNYYLZZRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O2/c1-29(30-15-10-8-11-16-30)32-21-22-47-40(26-32)35-24-33(31-17-12-9-13-18-31)23-34(25-35)37-19-14-20-41-42(37)48-44(50-41)38-27-36(45(2,3)4)28-39(43(38)49)46(5,6)7/h8-29,49H,1-7H3.

What are the key properties of 2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 656.87 g/mol, XLogP of 12.34, 6 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-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 164742318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).