2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole

C54H37N7 — CID 155186078

About 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole

2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole (PubChem CID 155186078) has the molecular formula C54H37N7 and a molecular weight of 783.94 g/mol. Its IUPAC name is 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole.

Molecular Properties

• Compound Name: 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole
• PubChem CID: 155186078
• Molecular Formula: C54H37N7
• Molecular Weight: 783.94 g/mol
• Exact Mass: 783.31
• IUPAC Name: 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole
• SMILES: C1=Cc2nc(-c3ccccc3)n(-c3ccc(-c4nc(-c5ccc(-n6c(-c7ccccc7)nc7ccccc76)cc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)c2C=CC1
• InChI: InChI=1S/C54H37N7/c1-5-17-37(18-6-1)44-23-13-14-24-45(44)52-58-50(38-29-33-42(34-30-38)60-48-27-12-4-11-25-46(48)55-53(60)40-19-7-2-8-20-40)57-51(59-52)39-31-35-43(36-32-39)61-49-28-16-15-26-47(49)56-54(61)41-21-9-3-10-22-41/h1-3,5-36H,4H2
• InChIKey: JTTRHCWIZYLMLE-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.94
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole?

The IUPAC name of 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole (CID 155186078) is 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole.

What is the SMILES notation for 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole?

The canonical SMILES for 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole is C1=Cc2nc(-c3ccccc3)n(-c3ccc(-c4nc(-c5ccc(-n6c(-c7ccccc7)nc7ccccc76)cc5)nc(-c5ccccc5-c5ccccc5)n4)cc3)c2C=CC1.

What is the InChIKey of 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole?

The InChIKey is JTTRHCWIZYLMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N7/c1-5-17-37(18-6-1)44-23-13-14-24-45(44)52-58-50(38-29-33-42(34-30-38)60-48-27-12-4-11-25-46(48)55-53(60)40-19-7-2-8-20-40)57-51(59-52)39-31-35-43(36-32-39)61-49-28-16-15-26-47(49)56-54(61)41-21-9-3-10-22-41/h1-3,5-36H,4H2.

What are the key properties of 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole?

2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole has a molecular weight of 783.94 g/mol, XLogP of 12.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-3-[4-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6H-cyclohepta[d]imidazole is sourced from PubChem (CID 155186078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).