1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole

C46H48N6O2 — CID 165155015

About 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole

1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole (PubChem CID 165155015) has the molecular formula C46H48N6O2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
• PubChem CID: 165155015
• Molecular Formula: C46H48N6O2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.38
• IUPAC Name: 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
• SMILES: CN1CN(c2cc(Oc3ccnc(-c4cc(Oc5cc(N6CN(C)c7ccccc76)cc(C(C)(C)C)c5)ccn4)c3)cc(C(C)(C)C)c2)c2ccccc21
• InChI: InChI=1S/C46H48N6O2/c1-45(2,3)31-21-33(51-29-49(7)41-13-9-11-15-43(41)51)25-37(23-31)53-35-17-19-47-39(27-35)40-28-36(18-20-48-40)54-38-24-32(46(4,5)6)22-34(26-38)52-30-50(8)42-14-10-12-16-44(42)52/h9-28H,29-30H2,1-8H3
• InChIKey: FOFVFKYPPVMGDZ-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 57.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole?

The IUPAC name of 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole (CID 165155015) is 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole.

What is the SMILES notation for 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole?

The canonical SMILES for 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole is CN1CN(c2cc(Oc3ccnc(-c4cc(Oc5cc(N6CN(C)c7ccccc76)cc(C(C)(C)C)c5)ccn4)c3)cc(C(C)(C)C)c2)c2ccccc21.

What is the InChIKey of 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole?

The InChIKey is FOFVFKYPPVMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O2/c1-45(2,3)31-21-33(51-29-49(7)41-13-9-11-15-43(41)51)25-37(23-31)53-35-17-19-47-39(27-35)40-28-36(18-20-48-40)54-38-24-32(46(4,5)6)22-34(26-38)52-30-50(8)42-14-10-12-16-44(42)52/h9-28H,29-30H2,1-8H3.

What are the key properties of 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole?

1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole has a molecular weight of 716.93 g/mol, XLogP of 11.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole is sourced from PubChem (CID 165155015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).