1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline

C57H37N5 — CID 163613760

About 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline

1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline (PubChem CID 163613760) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline
• PubChem CID: 163613760
• Molecular Formula: C57H37N5
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.30
• IUPAC Name: 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)cc(-c7nccc8ccccc78)n6)nc5)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C57H37N5/c1-3-14-43(15-4-1)52-36-53(62-57(61-52)45-16-5-2-6-17-45)44-28-26-39(27-29-44)38-22-24-40(25-23-38)46-30-31-51(59-37-46)54-34-47(49-21-11-18-41-12-7-9-19-48(41)49)35-55(60-54)56-50-20-10-8-13-42(50)32-33-58-56/h1-37H
• InChIKey: HIEYGBLLUXMQFQ-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.96
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline?

The IUPAC name of 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline (CID 163613760) is 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline.

What is the SMILES notation for 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline?

The canonical SMILES for 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)cc(-c7nccc8ccccc78)n6)nc5)cc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline?

The InChIKey is HIEYGBLLUXMQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5/c1-3-14-43(15-4-1)52-36-53(62-57(61-52)45-16-5-2-6-17-45)44-28-26-39(27-29-44)38-22-24-40(25-23-38)46-30-31-51(59-37-46)54-34-47(49-21-11-18-41-12-7-9-19-48(41)49)35-55(60-54)56-50-20-10-8-13-42(50)32-33-58-56/h1-37H.

What are the key properties of 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline?

1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline has a molecular weight of 791.96 g/mol, XLogP of 14.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-1-yl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 163613760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).