2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine

C44H33N3 — CID 144734376

About 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 144734376) has the molecular formula C44H33N3 and a molecular weight of 603.77 g/mol. Its IUPAC name is 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 144734376
• Molecular Formula: C44H33N3
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.27
• IUPAC Name: 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
• SMILES: Cc1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4cccc5c4C=CCC5)c3)c2)cn1
• InChI: InChI=1S/C44H33N3/c1-30-22-23-36(29-45-30)34-18-10-19-35(24-34)37-25-38(41-21-11-17-31-12-8-9-20-40(31)41)27-39(26-37)44-46-42(32-13-4-2-5-14-32)28-43(47-44)33-15-6-3-7-16-33/h2-7,9-11,13-29H,8,12H2,1H3
• InChIKey: WHCUGTJXZSMSQZ-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 144734376) is 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine is Cc1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4cccc5c4C=CCC5)c3)c2)cn1.

What is the InChIKey of 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is WHCUGTJXZSMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3/c1-30-22-23-36(29-45-30)34-18-10-19-35(24-34)37-25-38(41-21-11-17-31-12-8-9-20-40(31)41)27-39(26-37)44-46-42(32-13-4-2-5-14-32)28-43(47-44)33-15-6-3-7-16-33/h2-7,9-11,13-29H,8,12H2,1H3.

What are the key properties of 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?

2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 603.77 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 144734376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).