3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline

C57H37N5 — CID 164817245

About 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline

3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline (PubChem CID 164817245) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline.

Molecular Properties

• Compound Name: 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline
• PubChem CID: 164817245
• Molecular Formula: C57H37N5
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.30
• IUPAC Name: 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7ccc8ccccc8c7)cc(-c7cc8ccccc8cn7)n6)nc5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C57H37N5/c1-3-12-42(13-4-1)52-35-53(43-14-5-2-6-15-43)62-57(61-52)44-26-23-40(24-27-44)39-19-21-41(22-20-39)49-29-30-51(58-37-49)55-33-50(47-28-25-38-11-7-8-16-45(38)31-47)34-56(60-55)54-32-46-17-9-10-18-48(46)36-59-54/h1-37H
• InChIKey: CCFVSGJRKJYHCT-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 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline?

The IUPAC name of 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline (CID 164817245) is 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline.

What is the SMILES notation for 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline?

The canonical SMILES for 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7ccc8ccccc8c7)cc(-c7cc8ccccc8cn7)n6)nc5)cc4)cc3)n2)cc1.

What is the InChIKey of 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline?

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

What are the key properties of 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline?

3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-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 3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 164817245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).