3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole

C76H62N6O — CID 172545622

About 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole

3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 172545622) has the molecular formula C76H62N6O and a molecular weight of 1075.37 g/mol. Its IUPAC name is 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 172545622
• Molecular Formula: C76H62N6O
• Molecular Weight: 1075.37 g/mol
• Exact Mass: 1074.50
• IUPAC Name: 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole
• SMILES: CC(C)(C)c1ccc(C2(c3cc(-c4ccccc4)c(N4CN(c5cccc(Oc6ccc7c(c6)n(-c6cc(C(C)(C)C)ccn6)c6nc8ccccc8n76)c5)c5ccccc54)c(-c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C76H62N6O/c1-74(2,3)52-36-38-53(39-37-52)76(63-30-15-13-28-59(63)60-29-14-16-31-64(60)76)55-44-61(50-22-9-7-10-23-50)72(62(45-55)51-24-11-8-12-25-51)80-49-79(67-34-19-20-35-68(67)80)56-26-21-27-57(47-56)83-58-40-41-69-70(48-58)82(71-46-54(42-43-77-71)75(4,5)6)73-78-65-32-17-18-33-66(65)81(69)73/h7-48H,49H2,1-6H3
• InChIKey: LFRPQIQLARVCRS-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 50.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.37
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole (CID 172545622) is 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole is CC(C)(C)c1ccc(C2(c3cc(-c4ccccc4)c(N4CN(c5cccc(Oc6ccc7c(c6)n(-c6cc(C(C)(C)C)ccn6)c6nc8ccccc8n76)c5)c5ccccc54)c(-c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole?

The InChIKey is LFRPQIQLARVCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62N6O/c1-74(2,3)52-36-38-53(39-37-52)76(63-30-15-13-28-59(63)60-29-14-16-31-64(60)76)55-44-61(50-22-9-7-10-23-50)72(62(45-55)51-24-11-8-12-25-51)80-49-79(67-34-19-20-35-68(67)80)56-26-21-27-57(47-56)83-58-40-41-69-70(48-58)82(71-46-54(42-43-77-71)75(4,5)6)73-78-65-32-17-18-33-66(65)81(69)73/h7-48H,49H2,1-6H3.

What are the key properties of 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole?

3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1075.37 g/mol, XLogP of 19.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2,6-diphenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 172545622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).