2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole

C49H33N3O — CID 170047023

About 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 170047023) has the molecular formula C49H33N3O and a molecular weight of 679.82 g/mol. Its IUPAC name is 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 170047023
• Molecular Formula: C49H33N3O
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.26
• IUPAC Name: 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
• SMILES: C1=CC2=CC=C(c3ccc(-c4cc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc(-c5ccc(-c6nc7ccccc7o6)cc5)n4)cc3)CC2C=C1
• InChI: InChI=1S/C49H33N3O/c1-3-9-40-29-42(27-17-32(40)7-1)34-13-19-36(20-14-34)45-31-46(37-21-15-35(16-22-37)43-28-18-33-8-2-4-10-41(33)30-43)51-48(50-45)38-23-25-39(26-24-38)49-52-44-11-5-6-12-47(44)53-49/h1-29,31,41H,30H2
• InChIKey: XQENRGOEOHPQPU-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole (CID 170047023) is 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole is C1=CC2=CC=C(c3ccc(-c4cc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc(-c5ccc(-c6nc7ccccc7o6)cc5)n4)cc3)CC2C=C1.

What is the InChIKey of 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole?

The InChIKey is XQENRGOEOHPQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3O/c1-3-9-40-29-42(27-17-32(40)7-1)34-13-19-36(20-14-34)45-31-46(37-21-15-35(16-22-37)43-28-18-33-8-2-4-10-41(33)30-43)51-48(50-45)38-23-25-39(26-24-38)49-52-44-11-5-6-12-47(44)53-49/h1-29,31,41H,30H2.

What are the key properties of 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole?

2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 679.82 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(1,8a-dihydronaphthalen-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 170047023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).