5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

C70H46N6 — CID 167399216

About 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 167399216) has the molecular formula C70H46N6 and a molecular weight of 971.18 g/mol. Its IUPAC name is 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
• PubChem CID: 167399216
• Molecular Formula: C70H46N6
• Molecular Weight: 971.18 g/mol
• Exact Mass: 970.38
• IUPAC Name: 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5ccccc5)c(-n5c6ccc(-c7ccccc7)cc6n6c7cc(-c8ccccc8)ccc7nc56)c(-c5ccccc5)c4)n3)cc2)cc1
• InChI: InChI=1S/C70H46N6/c1-7-19-47(20-8-1)51-31-35-55(36-32-51)67-72-68(56-37-33-52(34-38-56)48-21-9-2-10-22-48)74-69(73-67)59-43-60(53-27-15-5-16-28-53)66(61(44-59)54-29-17-6-18-30-54)76-63-42-40-58(50-25-13-4-14-26-50)46-65(63)75-64-45-57(49-23-11-3-12-24-49)39-41-62(64)71-70(75)76/h1-46H
• InChIKey: JEUOTSRCVMWFFZ-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 60.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.18
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (CID 167399216) is 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5ccccc5)c(-n5c6ccc(-c7ccccc7)cc6n6c7cc(-c8ccccc8)ccc7nc56)c(-c5ccccc5)c4)n3)cc2)cc1.

What is the InChIKey of 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?

The InChIKey is JEUOTSRCVMWFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N6/c1-7-19-47(20-8-1)51-31-35-55(36-32-51)67-72-68(56-37-33-52(34-38-56)48-21-9-2-10-22-48)74-69(73-67)59-43-60(53-27-15-5-16-28-53)66(61(44-59)54-29-17-6-18-30-54)76-63-42-40-58(50-25-13-4-14-26-50)46-65(63)75-64-45-57(49-23-11-3-12-24-49)39-41-62(64)71-70(75)76/h1-46H.

What are the key properties of 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?

5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 971.18 g/mol, XLogP of 17.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 167399216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).