4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline

C61H39N7 — CID 58382635

About 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline

4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline (PubChem CID 58382635) has the molecular formula C61H39N7 and a molecular weight of 870.03 g/mol. Its IUPAC name is 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline
• PubChem CID: 58382635
• Molecular Formula: C61H39N7
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.33
• IUPAC Name: 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc(-c5ccc(-c6cncc7ccccc67)nc5)cc(-c5ccc(-c6cncc7ccccc67)nc5)c4)n3)c2)cc1
• InChI: InChI=1S/C61H39N7/c1-3-13-40(14-4-1)42-19-11-21-44(29-42)59-66-60(45-22-12-20-43(30-45)41-15-5-2-6-16-41)68-61(67-59)52-32-50(46-25-27-57(64-36-46)55-38-62-34-48-17-7-9-23-53(48)55)31-51(33-52)47-26-28-58(65-37-47)56-39-63-35-49-18-8-10-24-54(49)56/h1-39H
• InChIKey: YGNWMTBDHSATCP-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline (CID 58382635) is 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline.

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

The canonical SMILES for 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc(-c5ccc(-c6cncc7ccccc67)nc5)cc(-c5ccc(-c6cncc7ccccc67)nc5)c4)n3)c2)cc1.

What is the InChIKey of 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline?

The InChIKey is YGNWMTBDHSATCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N7/c1-3-13-40(14-4-1)42-19-11-21-44(29-42)59-66-60(45-22-12-20-43(30-45)41-15-5-2-6-16-41)68-61(67-59)52-32-50(46-25-27-57(64-36-46)55-38-62-34-48-17-7-9-23-53(48)55)31-51(33-52)47-26-28-58(65-37-47)56-39-63-35-49-18-8-10-24-54(49)56/h1-39H.

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

4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline has a molecular weight of 870.03 g/mol, XLogP of 14.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-(6-isoquinolin-4-yl-3-pyridinyl)phenyl]-2-pyridinyl]isoquinoline is sourced from PubChem (CID 58382635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).