2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole

C43H27N3O2 — CID 157124989

About 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole

2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole (PubChem CID 157124989) has the molecular formula C43H27N3O2 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole
• PubChem CID: 157124989
• Molecular Formula: C43H27N3O2
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.21
• IUPAC Name: 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)c(-c3cccc(-c4nc5ccccc5o4)c3)nc2-c2cccc(-c3nc4ccccc4o3)c2)cc1
• InChI: InChI=1S/C43H27N3O2/c1-3-13-28(14-4-1)34-27-35(29-15-5-2-6-16-29)41(31-18-12-20-33(26-31)43-45-37-22-8-10-24-39(37)48-43)46-40(34)30-17-11-19-32(25-30)42-44-36-21-7-9-23-38(36)47-42/h1-27H
• InChIKey: YYLSLKCYWPRRTL-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole (CID 157124989) is 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccccc3)c(-c3cccc(-c4nc5ccccc5o4)c3)nc2-c2cccc(-c3nc4ccccc4o3)c2)cc1.

What is the InChIKey of 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole?

The InChIKey is YYLSLKCYWPRRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3O2/c1-3-13-28(14-4-1)34-27-35(29-15-5-2-6-16-29)41(31-18-12-20-33(26-31)43-45-37-22-8-10-24-39(37)48-43)46-40(34)30-17-11-19-32(25-30)42-44-36-21-7-9-23-38(36)47-42/h1-27H.

What are the key properties of 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole?

2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole has a molecular weight of 617.71 g/mol, XLogP of 11.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 157124989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).