2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole

C77H51N5 — CID 154624114

About 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole

2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 154624114) has the molecular formula C77H51N5 and a molecular weight of 1046.29 g/mol. Its IUPAC name is 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 154624114
• Molecular Formula: C77H51N5
• Molecular Weight: 1046.29 g/mol
• Exact Mass: 1045.41
• IUPAC Name: 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)c(-n3c4ccc(-c5c(-c6ccccc6)cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5-c5ccccc5)cc4n4c5cc(-c6ccccc6)ccc5nc34)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C77H51N5/c1-9-25-52(26-10-1)60-41-43-68-72(49-60)81-73-50-61(42-44-71(73)82(77(81)80-68)75-66(56-33-17-5-18-34-56)45-62(53-27-11-2-12-28-53)46-67(75)57-35-19-6-20-36-57)74-64(54-29-13-3-14-30-54)47-63(48-65(74)55-31-15-4-16-32-55)76-78-69(58-37-21-7-22-38-58)51-70(79-76)59-39-23-8-24-40-59/h1-51H
• InChIKey: RBQDQKMYDBICBG-UHFFFAOYSA-N
• XLogP: 19.89
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.29
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole (CID 154624114) is 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole is c1ccc(-c2cc(-c3ccccc3)c(-n3c4ccc(-c5c(-c6ccccc6)cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5-c5ccccc5)cc4n4c5cc(-c6ccccc6)ccc5nc34)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole?

The InChIKey is RBQDQKMYDBICBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H51N5/c1-9-25-52(26-10-1)60-41-43-68-72(49-60)81-73-50-61(42-44-71(73)82(77(81)80-68)75-66(56-33-17-5-18-34-56)45-62(53-27-11-2-12-28-53)46-67(75)57-35-19-6-20-36-57)74-64(54-29-13-3-14-30-54)47-63(48-65(74)55-31-15-4-16-32-55)76-78-69(58-37-21-7-22-38-58)51-70(79-76)59-39-23-8-24-40-59/h1-51H.

What are the key properties of 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole?

2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1046.29 g/mol, XLogP of 19.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 154624114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).