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

C66H39N9 — CID 90086671

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

5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline (PubChem CID 90086671) has the molecular formula C66H39N9 and a molecular weight of 958.10 g/mol. Its IUPAC name is 5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline
• PubChem CID: 90086671
• Molecular Formula: C66H39N9
• Molecular Weight: 958.10 g/mol
• Exact Mass: 957.33
• IUPAC Name: 5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline
• SMILES: c1ccc2c(c1)nc1c3ccccc3c(-c3ccc(-c4nc(-c5ccc(-c6cn7c8ccccc8nc7c7ccccc67)cc5)nc(-c5ccc(-c6cn7c8ccccc8nc7c7ccccc67)cc5)n4)cc3)cn21
• InChI: InChI=1S/C66H39N9/c1-4-16-49-46(13-1)52(37-73-58-22-10-7-19-55(58)67-64(49)73)40-25-31-43(32-26-40)61-70-62(44-33-27-41(28-34-44)53-38-74-59-23-11-8-20-56(59)68-65(74)50-17-5-2-14-47(50)53)72-63(71-61)45-35-29-42(30-36-45)54-39-75-60-24-12-9-21-57(60)69-66(75)51-18-6-3-15-48(51)54/h1-39H
• InChIKey: FRJBHOKWPHVFHP-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 90.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.10
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline (CID 90086671) is 5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline.

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

The canonical SMILES for 5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline is c1ccc2c(c1)nc1c3ccccc3c(-c3ccc(-c4nc(-c5ccc(-c6cn7c8ccccc8nc7c7ccccc67)cc5)nc(-c5ccc(-c6cn7c8ccccc8nc7c7ccccc67)cc5)n4)cc3)cn21.

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

The InChIKey is FRJBHOKWPHVFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N9/c1-4-16-49-46(13-1)52(37-73-58-22-10-7-19-55(58)67-64(49)73)40-25-31-43(32-26-40)61-70-62(44-33-27-41(28-34-44)53-38-74-59-23-11-8-20-56(59)68-65(74)50-17-5-2-14-47(50)53)72-63(71-61)45-35-29-42(30-36-45)54-39-75-60-24-12-9-21-57(60)69-66(75)51-18-6-3-15-48(51)54/h1-39H.

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

5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline has a molecular weight of 958.10 g/mol, XLogP of 15.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4,6-bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 90086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).