3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline

C57H35N7 — CID 118582434

About 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline

3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline (PubChem CID 118582434) has the molecular formula C57H35N7 and a molecular weight of 817.96 g/mol. Its IUPAC name is 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline
• PubChem CID: 118582434
• Molecular Formula: C57H35N7
• Molecular Weight: 817.96 g/mol
• Exact Mass: 817.30
• IUPAC Name: 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline
• SMILES: c1cc(-c2cc(-c3cccc(-c4cc5ccccc5cn4)c3)cc(-c3nc(-c4ccc5ccncc5c4)nc(-c4ccc5ccncc5c4)n3)c2)cc(-c2cc3ccccc3cn2)c1
• InChI: InChI=1S/C57H35N7/c1-3-9-46-34-60-53(30-40(46)7-1)42-13-5-11-38(23-42)48-27-49(39-12-6-14-43(24-39)54-31-41-8-2-4-10-47(41)35-61-54)29-50(28-48)57-63-55(44-17-15-36-19-21-58-32-51(36)25-44)62-56(64-57)45-18-16-37-20-22-59-33-52(37)26-45/h1-35H
• InChIKey: SSGNLIREIAMPSA-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.96
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline?

The IUPAC name of 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline (CID 118582434) is 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline.

What is the SMILES notation for 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline?

The canonical SMILES for 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline is c1cc(-c2cc(-c3cccc(-c4cc5ccccc5cn4)c3)cc(-c3nc(-c4ccc5ccncc5c4)nc(-c4ccc5ccncc5c4)n3)c2)cc(-c2cc3ccccc3cn2)c1.

What is the InChIKey of 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline?

The InChIKey is SSGNLIREIAMPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N7/c1-3-9-46-34-60-53(30-40(46)7-1)42-13-5-11-38(23-42)48-27-49(39-12-6-14-43(24-39)54-31-41-8-2-4-10-47(41)35-61-54)29-50(28-48)57-63-55(44-17-15-36-19-21-58-32-51(36)25-44)62-56(64-57)45-18-16-37-20-22-59-33-52(37)26-45/h1-35H.

What are the key properties of 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline?

3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline has a molecular weight of 817.96 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4,6-di(isoquinolin-7-yl)-1,3,5-triazin-2-yl]-5-(3-isoquinolin-3-ylphenyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 118582434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).