6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline

C53H39N7 — CID 129290335

About 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline

6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline (PubChem CID 129290335) has the molecular formula C53H39N7 and a molecular weight of 773.94 g/mol. Its IUPAC name is 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline.

Molecular Properties

• Compound Name: 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline
• PubChem CID: 129290335
• Molecular Formula: C53H39N7
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.33
• IUPAC Name: 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline
• SMILES: Cc1cccc(-c2cccc(-c3cc(-c4cccc(-c5cccc(C)n5)c4)cc(-c4nc(-c5ccc6cncc(C)c6c5)nc(-c5ccc6cncc(C)c6c5)n4)c3)c2)n1
• InChI: InChI=1S/C53H39N7/c1-32-28-54-30-42-19-17-40(26-47(32)42)51-58-52(41-18-20-43-31-55-29-33(2)48(43)27-41)60-53(59-51)46-24-44(36-11-7-13-38(21-36)49-15-5-9-34(3)56-49)23-45(25-46)37-12-8-14-39(22-37)50-16-6-10-35(4)57-50/h5-31H,1-4H3
• InChIKey: CDQFOVFTWXFOQK-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline (CID 129290335) is 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline.

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

The canonical SMILES for 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline is Cc1cccc(-c2cccc(-c3cc(-c4cccc(-c5cccc(C)n5)c4)cc(-c4nc(-c5ccc6cncc(C)c6c5)nc(-c5ccc6cncc(C)c6c5)n4)c3)c2)n1.

What is the InChIKey of 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline?

The InChIKey is CDQFOVFTWXFOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N7/c1-32-28-54-30-42-19-17-40(26-47(32)42)51-58-52(41-18-20-43-31-55-29-33(2)48(43)27-41)60-53(59-51)46-24-44(36-11-7-13-38(21-36)49-15-5-9-34(3)56-49)23-45(25-46)37-12-8-14-39(22-37)50-16-6-10-35(4)57-50/h5-31H,1-4H3.

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

6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline has a molecular weight of 773.94 g/mol, XLogP of 12.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3,5-bis[3-(6-methyl-2-pyridinyl)phenyl]phenyl]-6-(4-methylisoquinolin-6-yl)-1,3,5-triazin-2-yl]-4-methylisoquinoline is sourced from PubChem (CID 129290335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).