4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol

C61H55N3O — CID 177110365

About 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol

4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 177110365) has the molecular formula C61H55N3O and a molecular weight of 846.13 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177110365
• Molecular Formula: C61H55N3O
• Molecular Weight: 846.13 g/mol
• Exact Mass: 845.43
• IUPAC Name: 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol
• SMILES: Cc1cc(C)c(-c2ccnc3c(-c4cccc(-c5cc(-c6cccc7ccccc67)cc6c5nc(-c5cc(C(C)(C)C)ccc5O)n6-c5ccc(C(C)(C)C)cc5)c4)cccc23)c(C)c1
• InChI: InChI=1S/C61H55N3O/c1-37-31-38(2)56(39(3)32-37)50-29-30-62-57-49(21-14-22-51(50)57)41-17-12-18-42(33-41)52-34-43(48-20-13-16-40-15-10-11-19-47(40)48)35-54-58(52)63-59(53-36-45(61(7,8)9)25-28-55(53)65)64(54)46-26-23-44(24-27-46)60(4,5)6/h10-36,65H,1-9H3
• InChIKey: VMUPGUQLBIRQSA-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.13
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol (CID 177110365) is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol is Cc1cc(C)c(-c2ccnc3c(-c4cccc(-c5cc(-c6cccc7ccccc67)cc6c5nc(-c5cc(C(C)(C)C)ccc5O)n6-c5ccc(C(C)(C)C)cc5)c4)cccc23)c(C)c1.

What is the InChIKey of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol?

The InChIKey is VMUPGUQLBIRQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55N3O/c1-37-31-38(2)56(39(3)32-37)50-29-30-62-57-49(21-14-22-51(50)57)41-17-12-18-42(33-41)52-34-43(48-20-13-16-40-15-10-11-19-47(40)48)35-54-58(52)63-59(53-36-45(61(7,8)9)25-28-55(53)65)64(54)46-26-23-44(24-27-46)60(4,5)6/h10-36,65H,1-9H3.

What are the key properties of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol?

4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 846.13 g/mol, XLogP of 16.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-6-naphthalen-1-yl-4-[3-[4-(2,4,6-trimethylphenyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177110365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).