1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole

C65H41N5 — CID 118688194

About 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole

1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole (PubChem CID 118688194) has the molecular formula C65H41N5 and a molecular weight of 892.08 g/mol. Its IUPAC name is 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
• PubChem CID: 118688194
• Molecular Formula: C65H41N5
• Molecular Weight: 892.08 g/mol
• Exact Mass: 891.34
• IUPAC Name: 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
• SMILES: c1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccccc5)ccc4-3)c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3ccc(-n4c(-c5ccccc5)nc5ccccc54)cc32)cc1
• InChI: InChI=1S/C65H41N5/c1-6-18-42(19-7-1)47-30-34-51-52-35-31-48(43-20-8-2-9-21-43)39-56(52)65(55(51)38-47)57-40-49(63-68-61(44-22-10-3-11-23-44)67-62(69-63)45-24-12-4-13-25-45)32-36-53(57)54-37-33-50(41-58(54)65)70-60-29-17-16-28-59(60)66-64(70)46-26-14-5-15-27-46/h1-41H
• InChIKey: UVJNAXFPJBCRHP-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.08
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole?

The IUPAC name of 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole (CID 118688194) is 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole.

What is the SMILES notation for 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole?

The canonical SMILES for 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole is c1ccc(-c2ccc3c(c2)C2(c4cc(-c5ccccc5)ccc4-3)c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-c3ccc(-n4c(-c5ccccc5)nc5ccccc54)cc32)cc1.

What is the InChIKey of 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole?

The InChIKey is UVJNAXFPJBCRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N5/c1-6-18-42(19-7-1)47-30-34-51-52-35-31-48(43-20-8-2-9-21-43)39-56(52)65(55(51)38-47)57-40-49(63-68-61(44-22-10-3-11-23-44)67-62(69-63)45-24-12-4-13-25-45)32-36-53(57)54-37-33-50(41-58(54)65)70-60-29-17-16-28-59(60)66-64(70)46-26-14-5-15-27-46/h1-41H.

What are the key properties of 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole?

1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole has a molecular weight of 892.08 g/mol, XLogP of 15.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole is sourced from PubChem (CID 118688194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).